| id,input_receptor,input_ligand,input_template | |
| 7CNQ_G8X,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CNQ_G8X_holo_aligned_predicted_protein.pdb,O=C(O)[C@H]1NCC[C@H]1O|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CNQ_G8X_holo_aligned_predicted_protein.pdb | |
| 7C0U_FGO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C0U_FGO_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3CO)[C@H]3CC(O)(O)C[C@H]32)c(=O)[nH]1|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|[Cl-]|[Cl-]|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C0U_FGO_holo_aligned_predicted_protein.pdb | |
| 7EBG_J0L,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7EBG_J0L_holo_aligned_predicted_protein.pdb,CNc1cccc2c1NC(=O)C2(C)C|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7EBG_J0L_holo_aligned_predicted_protein.pdb | |
| 7WUY_76N,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WUY_76N_holo_aligned_predicted_protein.pdb,C[C@@H]1C=C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)c1c(O)c([C@]2(O)CC[C@H](O)[C@@H]3O[C@@H]32)c[nH]c1=O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|OCCOCCOCCOCCOCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WUY_76N_holo_aligned_predicted_protein.pdb | |
| 7PT3_3KK,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PT3_3KK_holo_aligned_predicted_protein.pdb,CC(C)(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|Cc1ncc(Cc2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1|Cc1ncc(Cc2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1|[Mg+2]|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PT3_3KK_holo_aligned_predicted_protein.pdb | |
| 7C3U_AZG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C3U_AZG_holo_aligned_predicted_protein.pdb,Nc1nc(O)c2[nH]nnc2n1|OCCO|[Zn+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C3U_AZG_holo_aligned_predicted_protein.pdb | |
| 7PGX_FMN,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PGX_FMN_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|COCCO|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCOCCO|[Ca+2]|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PGX_FMN_holo_aligned_predicted_protein.pdb | |
| 7FB7_8NF,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FB7_8NF_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|Cc1cc(C)c(N)cn1|O=S(=O)([O-])[O-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FB7_8NF_holo_aligned_predicted_protein.pdb | |
| 5SIS_JSM,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SIS_JSM_holo_aligned_predicted_protein.pdb,CNCCN(C)C(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2c1|[Mg+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SIS_JSM_holo_aligned_predicted_protein.pdb | |
| 8AIE_M7L,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AIE_M7L_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(C/N=C(\CON)C(=O)O)c1O|Cc1ncc(COP(=O)(O)O)c(CN=C2CONC2=O)c1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AIE_M7L_holo_aligned_predicted_protein.pdb | |
| 7CTM_BDP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CTM_BDP_holo_aligned_predicted_protein.pdb,CC(C)O|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(CO)C[SH](O)O|O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CTM_BDP_holo_aligned_predicted_protein.pdb | |
| 7LCU_XTA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LCU_XTA_holo_aligned_predicted_protein.pdb,CN1CCN(c2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1|OCCO|OCCO|[Ca+2]|[Ca+2]|[Ca+2]|[Ca+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LCU_XTA_holo_aligned_predicted_protein.pdb | |
| 6YMS_OZH,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YMS_OZH_holo_aligned_predicted_protein.pdb,CC(C)C[C@H](NC(=O)CN[P@@](=O)(O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O|CS(C)=O|CS(C)=O|CS(C)=O|OCC(O)CO|[Ca+2]|[Ca+2]|[Ca+2]|[Ca+2]|[NH3+]C(CO)(CO)CO|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YMS_OZH_holo_aligned_predicted_protein.pdb | |
| 7PK0_BYC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PK0_BYC_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PK0_BYC_holo_aligned_predicted_protein.pdb | |
| 8CNH_V6U,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8CNH_V6U_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|COC(=O)c1ccccc1Cc1cn(C)nc1-c1cc(Cl)nc(N)n1|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8CNH_V6U_holo_aligned_predicted_protein.pdb | |
| 7M6K_YRJ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M6K_YRJ_holo_aligned_predicted_protein.pdb,O=C(NCc1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1)Nc1ccc([N+](=O)[O-])cc1|[Na+]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M6K_YRJ_holo_aligned_predicted_protein.pdb | |
| 7SFO_98L,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SFO_98L_holo_aligned_predicted_protein.pdb,Oc1cccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SFO_98L_holo_aligned_predicted_protein.pdb | |
| 8EAB_VN2,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EAB_VN2_holo_aligned_predicted_protein.pdb,O=C(N[C@H](C(=O)Nc1cnccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1)c1cnccc1-c1ccc(C(F)(F)F)cc1|OCCOCCO|OCCOCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EAB_VN2_holo_aligned_predicted_protein.pdb | |
| 7ZTL_BCN,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZTL_BCN_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|O=C(O)CN(CCO)CCO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCCNC(O)CCC(O)O|[Mg+2]|[Mg+2]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZTL_BCN_holo_aligned_predicted_protein.pdb | |
| 7MWU_ZPM,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MWU_ZPM_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(O)C1CCC1|OCCOCCOCCO|OCCOCCOCCOCCOCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MWU_ZPM_holo_aligned_predicted_protein.pdb | |
| 7TYP_KUR,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TYP_KUR_holo_aligned_predicted_protein.pdb,Cc1nccnc1-c1nn2c(=O)cc(-c3ccc(C4CCCCC4)cc3)[nH]c2c1C(=O)N1CC(CF)C1|[NH3+]C(CO)(CO)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TYP_KUR_holo_aligned_predicted_protein.pdb | |
| 6YQV_8K2,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YQV_8K2_holo_aligned_predicted_protein.pdb,CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CS(C)=O|CS(C)=O|CS(C)=O|NC(CO)CC1CCC(OS(O)(O)O)CC1|NS(=O)(=O)c1ccc(Cl)s1|O=P([O-])([O-])[O-]|OCC(O)CO|[Na+]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YQV_8K2_holo_aligned_predicted_protein.pdb | |
| 6XM9_V55,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XM9_V55_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|COc1cc(C=O)ccc1O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|[Co+2]|[Co+2]|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XM9_V55_holo_aligned_predicted_protein.pdb | |
| 7PIH_7QW,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PIH_7QW_holo_aligned_predicted_protein.pdb,C[C@H](O)CC(C)(C)O|N[C@@H]1CCN(Cc2cccc(-c3ccc4c(O)nccc4c3)c2)C1|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PIH_7QW_holo_aligned_predicted_protein.pdb | |
| 7T0D_FPP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T0D_FPP_holo_aligned_predicted_protein.pdb,CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@](=O)(O)OP(=O)(O)O|CCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(Br)cc1|O=S(=O)(O)C[C@H](O)CNC1CCCCC1|O=S(=O)(O)C[C@H](O)CNC1CCCCC1|O=S(=O)(O)C[C@H](O)CNC1CCCCC1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T0D_FPP_holo_aligned_predicted_protein.pdb | |
| 7XI7_4RI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XI7_4RI_holo_aligned_predicted_protein.pdb,CCCCCCc1nc(N)nc(N)c1-c1ccccc1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XI7_4RI_holo_aligned_predicted_protein.pdb | |
| 7PRI_7TI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PRI_7TI_holo_aligned_predicted_protein.pdb,CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|C[C@H](O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|C[C@H](O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O|OCC(O)CO|[Zn+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PRI_7TI_holo_aligned_predicted_protein.pdb | |
| 8FLV_ZB9,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FLV_ZB9_holo_aligned_predicted_protein.pdb,CN(c1ncnc2[nH]ccc12)[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1|CS(C)=O|CS(C)=O|CS(C)=O|OCCOCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FLV_ZB9_holo_aligned_predicted_protein.pdb | |
| 7N4W_P4V,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N4W_P4V_holo_aligned_predicted_protein.pdb,COc1cc2c(cc1OC)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2|O=S(=O)([O-])[O-]|OCC(O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N4W_P4V_holo_aligned_predicted_protein.pdb | |
| 7OEO_V9Z,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OEO_V9Z_holo_aligned_predicted_protein.pdb,CNC(=O)CN(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(OC)c(C)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OEO_V9Z_holo_aligned_predicted_protein.pdb | |
| 5SB2_1K2,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SB2_1K2_holo_aligned_predicted_protein.pdb,O=C(N[C@@H]1C[C@H]1c1ccccc1)c1cc(Cl)cc(COc2cnc3[nH]ccc3c2)c1|[I-]|[I-]|[I-]|[I-]|[I-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SB2_1K2_holo_aligned_predicted_protein.pdb | |
| 7MGY_ZD1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MGY_ZD1_holo_aligned_predicted_protein.pdb,N[C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O|OCCOCCO|OCCOCCOCCO|OCCOCCOCCO|OCCOCCOCCO|OCCOCCOCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MGY_ZD1_holo_aligned_predicted_protein.pdb | |
| 7OPG_06N,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OPG_06N_holo_aligned_predicted_protein.pdb,CCCNc1nn2c(-c3ccc(O)cc3)cnc2s1|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=S(=O)(O)CCN1CCN(CCO)CC1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OPG_06N_holo_aligned_predicted_protein.pdb | |
| 7OLI_8HG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OLI_8HG_holo_aligned_predicted_protein.pdb,Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1|OCCO|OCCO|OCCO|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OLI_8HG_holo_aligned_predicted_protein.pdb | |
| 8FAV_4Y5,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FAV_4Y5_holo_aligned_predicted_protein.pdb,Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)c1cccc(C#N)c1|Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)c1cccc(C#N)c1|O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1|O=S(=O)([O-])[O-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FAV_4Y5_holo_aligned_predicted_protein.pdb | |
| 7R59_I5F,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R59_I5F_holo_aligned_predicted_protein.pdb,OCC(O)CO|Oc1ccc2c(c1)sc1nncn12,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R59_I5F_holo_aligned_predicted_protein.pdb | |
| 6XHT_V2V,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XHT_V2V_holo_aligned_predicted_protein.pdb,N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](O)[C@H]2O)c(=O)n1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XHT_V2V_holo_aligned_predicted_protein.pdb | |
| 8EX2_Q2Q,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EX2_Q2Q_holo_aligned_predicted_protein.pdb,O=C1CC(c2ccccc2)=Nc2c(-c3ccccc3)c(C(F)(F)F)nn21|OCC(O)CO|OCC(O)CO|OCC(O)CO|[HH],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EX2_Q2Q_holo_aligned_predicted_protein.pdb | |
| 7LOU_IFM,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LOU_IFM_holo_aligned_predicted_protein.pdb,O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1|O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OC[C@H]1CNC[C@@H](O)[C@@H]1O|[Mn+2]|[Mn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LOU_IFM_holo_aligned_predicted_protein.pdb | |
| 6XBO_5MC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XBO_5MC_holo_aligned_predicted_protein.pdb,CC(O)OC[C@H](O)CO|CC(O)OC[C@H](O)CO|CCCCC(O)OC[C@H](O)CO|CCCCC(O)OC[C@H](O)CO|CCCCC(O)OC[C@H](O)CO|CCCCCCC(O)OC[C@H](O)CO|CCCCCCC(O)OC[C@H](O)CO|CCCCCCCC(O)OC[C@H](O)CO|CCCCCCCC(O)OC[C@H](O)CO|CCCCCCCCCCCCC(O)OC[C@H](O)CO|CCCCCCCCCCCCCC(O)OC[C@H](O)CO|CCCCCCCCOCCCO|CCCOCCCO|Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N|OCCOCCOCCO|OCCOCCOCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XBO_5MC_holo_aligned_predicted_protein.pdb | |
| 6TW7_NZB,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6TW7_NZB_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|CN(C)Cc1[nH]nc2ccc(-c3ccc(F)cc3OCCc3cccnc3)cc12|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6TW7_NZB_holo_aligned_predicted_protein.pdb | |
| 7U3J_L6U,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7U3J_L6U_holo_aligned_predicted_protein.pdb,CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)CNCc1ccc(OC)cc1OC)c1cccs1|OCC(O)CO|OCC(O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7U3J_L6U_holo_aligned_predicted_protein.pdb | |
| 7UYB_OK0,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UYB_OK0_holo_aligned_predicted_protein.pdb,NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nnn[nH]1|[Zn+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UYB_OK0_holo_aligned_predicted_protein.pdb | |
| 7WJB_BGC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WJB_BGC_holo_aligned_predicted_protein.pdb,OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WJB_BGC_holo_aligned_predicted_protein.pdb | |
| 7RC3_SAH,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RC3_SAH_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O|OCCOCCOCCO|OCCOCCOCCOCCO|OCCOCCOCCOCCOCCOCCO|[Ca+2]|[Na+]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RC3_SAH_holo_aligned_predicted_protein.pdb | |
| 7RZL_NPO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RZL_NPO_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|NC(CO)CSO|O=CO|O=S(=O)(O)CCN1CCN(CCO)CC1|O=[N+]([O-])c1ccc(O)cc1|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RZL_NPO_holo_aligned_predicted_protein.pdb | |
| 6WTN_RXT,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6WTN_RXT_holo_aligned_predicted_protein.pdb,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1|OCCO|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6WTN_RXT_holo_aligned_predicted_protein.pdb | |
| 7MY1_IPE,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MY1_IPE_holo_aligned_predicted_protein.pdb,C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O|[Cl-]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MY1_IPE_holo_aligned_predicted_protein.pdb | |
| 7AN5_RDH,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AN5_RDH_holo_aligned_predicted_protein.pdb,C=C(Oc1cccc(C(=O)O)c1)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AN5_RDH_holo_aligned_predicted_protein.pdb | |
| 7JY3_VUD,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JY3_VUD_holo_aligned_predicted_protein.pdb,C1COCCOCCOCCOCCOCCO1|C1COCCOCCOCCOCCOCCO1|C1COCCOCCOCCOCCOCCO1|C1COCCOCCOCCOCCOCCO1|C1COCCOCCOCCOCCOCCO1|CCC1C(C)C2CC3C(C)C(CCC(O)O)[C@H]4C[C@H]5[C@@H](CCC(O)O)C(C)C6CC7[C@@H](CC)[C@H](C)[C@H]8CC1N2[Fe@SP3](N34)(N78)N65|CCC1C(C)C2CC3C(C)C(CCC(O)O)[C@H]4C[C@H]5[C@@H](CCC(O)O)C(C)[C@H]6CC7[C@@H](CC)[C@H](C)[C@H]8CC1N2[Fe@SP3](N34)(N78)N65|CCC1C(C)[C@H]2CC3[C@@H](CC)C(C)C4CC5C(C)C(CCC(O)O)C6C[C@H]7[C@@H](CCC(O)O)C(C)C8CC1N2[Fe@SP2](N56)(N43)N87|CCC1C(C)[C@H]2CC3[C@@H](CC)C(C)[C@H]4CC5[C@H](C)[C@@H](CCC(O)O)[C@@H]6C[C@H]7[C@@H](CCC(O)O)[C@H](C)C8CC1N2[Fe@SP1](N34)(N56)N87|C[C@H](Oc1cc2cc(F)ccc2nc1N)c1[nH]c(=O)ccc1-n1cccn1|O=O|O=O|O=O|O=O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JY3_VUD_holo_aligned_predicted_protein.pdb | |
| 7D5C_GV6,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7D5C_GV6_holo_aligned_predicted_protein.pdb,CCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@]2(CC[C@H](C)[C@@H](CC=C(C)C=C[C@H](O)[C@@H](C)C=CC(=O)O)O2)O[C@H]1C=CC(C)=CC(=O)O|CC[C@H](C)[C@H](N)C(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|OCCO|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7D5C_GV6_holo_aligned_predicted_protein.pdb | |
| 7WUX_6OI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WUX_6OI_holo_aligned_predicted_protein.pdb,CCOCCOCCOCC|N[C@@H](CC[C@H](O)[C@@H](N)COS(=O)(=O)O)C(=O)O|OCCOCCOCCO|[HH]|[HH]|[HH]|[HH]|[Mg+2]|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WUX_6OI_holo_aligned_predicted_protein.pdb | |
| 8F8E_XJI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8F8E_XJI_holo_aligned_predicted_protein.pdb,NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1F)c1ccc(F)c(Cl)c1|O=C(O)CC(O)(CC(=O)O)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8F8E_XJI_holo_aligned_predicted_protein.pdb | |
| 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| |
| 7PL1_SFG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PL1_SFG_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCCOCCO|OCCOCCO|OCCOCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PL1_SFG_holo_aligned_predicted_protein.pdb | |
| 6Z14_Q4Z,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z14_Q4Z_holo_aligned_predicted_protein.pdb,CC1=[NH+][C@H]2[C@@H](O1)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O|O=[N+]([O-])[O-]|OCC(CO)(CO)NCCCNC(CO)(CO)CO|[Na+]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z14_Q4Z_holo_aligned_predicted_protein.pdb | |
| 7ODY_DGI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ODY_DGI_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ODY_DGI_holo_aligned_predicted_protein.pdb | |
| 7RKW_5TV,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RKW_5TV_holo_aligned_predicted_protein.pdb,CCC1C(C)C2C[C@@H]3[C@H](CC)[C@@H](C)C4C[C@@H]5C(C)C(CCC(O)O)[C@H]6C[C@@H]7[C@@H](CCC(O)O)C(C)C8CC1N2[Fe@SP3](N43)(N87)N56|O=C(O[C@H](Cn1ccnc1)c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1|OCC(O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RKW_5TV_holo_aligned_predicted_protein.pdb | |
| 5SAK_ZRY,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SAK_ZRY_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|N=C1N/C(=N\Nc2ccccc2)c2ccccc21|OCC(O)CO|[HH],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SAK_ZRY_holo_aligned_predicted_protein.pdb | |
| 8AUH_L9I,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AUH_L9I_holo_aligned_predicted_protein.pdb,CCOC(=O)/C(=N\O)C(C)=O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|O=S(=O)(O)CCN1CCN(CCO)CC1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AUH_L9I_holo_aligned_predicted_protein.pdb | |
| 8C5M_MTA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8C5M_MTA_holo_aligned_predicted_protein.pdb,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|O=S(=O)([O-])CC[NH+]1CCOCC1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Zn+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8C5M_MTA_holo_aligned_predicted_protein.pdb | |
| 7N03_ZRP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N03_ZRP_holo_aligned_predicted_protein.pdb,CCCCCCNc1ccc2ncc(C(=O)NC)c(Nc3ccccc3)c2c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N03_ZRP_holo_aligned_predicted_protein.pdb | |
| 7U0U_FK5,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7U0U_FK5_holo_aligned_predicted_protein.pdb,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC|O=P([O-])([O-])[O-]|OCCOCCOCCOCCO|[Ca+2]|[Ca+2]|[Ca+2]|[Ca+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7U0U_FK5_holo_aligned_predicted_protein.pdb | |
| 7OFK_VCH,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OFK_VCH_holo_aligned_predicted_protein.pdb,CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1|CS(C)=O|CS(C)=O|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OFK_VCH_holo_aligned_predicted_protein.pdb | |
| 7ULC_56B,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ULC_56B_holo_aligned_predicted_protein.pdb,Nc1nc2c(c(CN[C@H]3C=C[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1|OCCOCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ULC_56B_holo_aligned_predicted_protein.pdb | |
| 7TS6_KMI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TS6_KMI_holo_aligned_predicted_protein.pdb,CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)[C@H](C)C8CC1N2[Fe@SP1](N34)(N65)N78|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7[C@@H](CC)C(C)C8CC1N2[Fe@SP1](N34)(N65)N87|CNCc1cccc(-c2cc(C)cc(N)n2)c1|C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1|C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1|C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1|C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Zn+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TS6_KMI_holo_aligned_predicted_protein.pdb | |
| 7NF3_4LU,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NF3_4LU_holo_aligned_predicted_protein.pdb,Cc1cc2c3c(c1C)C(C)(C)CC=[N+]3c1c([nH]c(=O)[nH]c1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O|[K+]|[K+]|[Mn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NF3_4LU_holo_aligned_predicted_protein.pdb | |
| 7Z1Q_NIO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z1Q_NIO_holo_aligned_predicted_protein.pdb,O=C(O)c1cccnc1|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z1Q_NIO_holo_aligned_predicted_protein.pdb | |
| 7QPP_VDX,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QPP_VDX_holo_aligned_predicted_protein.pdb,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O|O=S(=O)([O-])[O-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QPP_VDX_holo_aligned_predicted_protein.pdb | |
| 7QHL_D5P,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QHL_D5P_holo_aligned_predicted_protein.pdb,NCCSc1nc(NCc2ccc(-n3cccn3)cc2)c2[nH]nc(C3CCC3)c2n1|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|OCCOCCO|OC[C@@H](O)CS|OC[C@@H](O)CS|OC[C@@H](O)CS,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QHL_D5P_holo_aligned_predicted_protein.pdb | |
| 7P4C_5OV,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P4C_5OV_holo_aligned_predicted_protein.pdb,O=C([O-])C(=O)[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S1(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1|OCCO|OCCO|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P4C_5OV_holo_aligned_predicted_protein.pdb | |
| 7VQ9_ISY,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VQ9_ISY_holo_aligned_predicted_protein.pdb,C=C(C)CCS[P@@](=O)(O)OP(=O)(O)O|CC(C)=CCCC(C)=CCCC(C)=CCSP(=O)(O)OP(=O)(O)O|CC(C)=CCCC(C)=CCCC(C)=CCSP(=O)(O)OP(=O)(O)O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VQ9_ISY_holo_aligned_predicted_protein.pdb | |
| 6VTA_AKN,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6VTA_AKN_holo_aligned_predicted_protein.pdb,CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6VTA_AKN_holo_aligned_predicted_protein.pdb | |
| 7V43_C4O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V43_C4O_holo_aligned_predicted_protein.pdb,CCC1C2CC3[C@@H](C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6C[C@H]7[C@@H](C)C(CC)C8CC([C@H]1C)N2[Fe@SP2](N65)(N43)N87|Cc1ccc(Cl)cc1|O=P([O-])([O-])[O-]|OCC(O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V43_C4O_holo_aligned_predicted_protein.pdb | |
| 6M2B_EZO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6M2B_EZO_holo_aligned_predicted_protein.pdb,CN(/N=C/c1ccccc1C(=O)O)c1nc(-c2ccccc2Cl)cs1|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|O=C(O)c1cc(=O)[nH]c(=O)[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6M2B_EZO_holo_aligned_predicted_protein.pdb | |
| 7OP9_06K,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OP9_06K_holo_aligned_predicted_protein.pdb,Clc1nc(Cl)c2[nH]cnc2n1|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OP9_06K_holo_aligned_predicted_protein.pdb | |
| 7UJ5_DGL,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJ5_DGL_holo_aligned_predicted_protein.pdb,N[C@H](CCC(=O)O)C(=O)O|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJ5_DGL_holo_aligned_predicted_protein.pdb | |
| 7OZC_G6S,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OZC_G6S_holo_aligned_predicted_protein.pdb,O=S(=O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O|[Ca+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OZC_G6S_holo_aligned_predicted_protein.pdb | |
| 7TB0_UD1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TB0_UD1_holo_aligned_predicted_protein.pdb,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O|CC[C@H](O)P(=O)(O)O|CC[C@H](O)P(=O)(O)O|CC[C@H](O)P(=O)(O)O|CC[C@H](O)P(=O)(O)O|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[Na+]|[Na+]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TB0_UD1_holo_aligned_predicted_protein.pdb | |
| 8C3N_ADP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8C3N_ADP_holo_aligned_predicted_protein.pdb,CCc1cc(CC)nc(N)n1|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8C3N_ADP_holo_aligned_predicted_protein.pdb | |
| 7NUT_GLP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NUT_GLP_holo_aligned_predicted_protein.pdb,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O|[Zn+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NUT_GLP_holo_aligned_predicted_protein.pdb | |
| 7P1M_4IU,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P1M_4IU_holo_aligned_predicted_protein.pdb,Cn1c(CO[C@@H]2C=CO[C@H](CO)[C@@H]2O)nc2ccc(C(=O)O)cc21|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P1M_4IU_holo_aligned_predicted_protein.pdb | |
| 7EPV_FDA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7EPV_FDA_holo_aligned_predicted_protein.pdb,Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2|OCC(O)CO|OCC(O)CO|OCC(O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7EPV_FDA_holo_aligned_predicted_protein.pdb | |
| 6Z0R_Q4H,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z0R_Q4H_holo_aligned_predicted_protein.pdb,N#Cc1cncnc1N|O=S(=O)([O-])[O-]|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z0R_Q4H_holo_aligned_predicted_protein.pdb | |
| 7P1F_KFN,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P1F_KFN_holo_aligned_predicted_protein.pdb,NC1CC(=O)NC1=O|NC1CC(=O)NC1=O|O=C(O)C1=C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Ca+2]|[Ca+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P1F_KFN_holo_aligned_predicted_protein.pdb | |
| 7VB8_STL,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VB8_STL_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1|[Cl-]|[Cl-]|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VB8_STL_holo_aligned_predicted_protein.pdb | |
| 6YR2_T1C,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YR2_T1C_holo_aligned_predicted_protein.pdb,C[NH+](C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YR2_T1C_holo_aligned_predicted_protein.pdb | |
| 7CIJ_G0C,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CIJ_G0C_holo_aligned_predicted_protein.pdb,CSCCC/N=C/c1c(COP(=O)(O)O)cnc(C)c1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CIJ_G0C_holo_aligned_predicted_protein.pdb | |
| 7UMW_NAD,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UMW_NAD_holo_aligned_predicted_protein.pdb,Cc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CC[C@H](N)C(=O)N3)oc2ccccc12|Cc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CC[C@H](N)C(=O)N3)oc2ccccc12|NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UMW_NAD_holo_aligned_predicted_protein.pdb | |
| 7TOM_5AD,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TOM_5AD_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(O)O[C@H](CO[C@H](O)CCCCCCCCCCCCC)CO[PH](O)(O)O|C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|N#C[S-]|[Fe+3]|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TOM_5AD_holo_aligned_predicted_protein.pdb | |
| 7SUC_COM,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SUC_COM_holo_aligned_predicted_protein.pdb,CC(CCC(N)CO)NC(N)[NH3+]|CC(CCC(N)CO)NC(N)[NH3+]|CC(N)(CO)CCC(N)O|CC(N)(CO)CCC(N)O|CN1CNCC1CC(N)CO|CN1CNCC1CC(N)CO|CSCC(N)CO|CSCC(N)CO|C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCCS)C(=O)O|C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCCS)C(=O)O|C[C@@]12CC(=O)N[C@@]13C[C@H]1[C@@H](CCC(=O)O)[C@](C)(CC(N)=O)C4=N1->[Ni@SP1+]15<-N6=C7C(=C8[C@@H](CCC(=O)O)[C@H](CC(=O)O)C(=CC(=N->13)[C@H]2CCC(=O)O)N85)C(=O)CC[C@H]7[C@H](CC(=O)O)[C@H]6C4|C[C@@]12CC(=O)N[C@@]13C[C@H]1[C@@H](CCC(=O)O)[C@](C)(CC(N)=O)C4=N1->[Ni@SP1+]15<-N6=C7C(=C8[C@@H](CCC(=O)O)[C@H](CC(=O)O)C(=CC(=N->13)[C@H]2CCC(=O)O)N85)C(=O)CC[C@H]7[C@H](CC(=O)O)[C@H]6C4|NC(CO)CC(O)O|NC(CO)CC(O)O|NCCS|NCCS|O=S(=O)(O)CCS|OCCO|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SUC_COM_holo_aligned_predicted_protein.pdb | |
| 7DQL_4CL,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DQL_4CL_holo_aligned_predicted_protein.pdb,Nc1nc2ccccc2[nH]1|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|Oc1ccc(Cl)cc1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DQL_4CL_holo_aligned_predicted_protein.pdb | |
| 7CUO_PHB,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CUO_PHB_holo_aligned_predicted_protein.pdb,O=C(O)c1ccc(O)cc1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CUO_PHB_holo_aligned_predicted_protein.pdb | |
| 7QFM_AY3,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QFM_AY3_holo_aligned_predicted_protein.pdb,O=C1Nc2ccccc2/C1=C\c1ccc(C(=O)O)cc1|OCC(O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QFM_AY3_holo_aligned_predicted_protein.pdb | |
| 7Q2B_M6H,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q2B_M6H_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|[Mg+2]|[Mg+2]|c1ccc(CC2NCCN2)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q2B_M6H_holo_aligned_predicted_protein.pdb | |
| 7MWN_WI5,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MWN_WI5_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCOCCO|[Cl-]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MWN_WI5_holo_aligned_predicted_protein.pdb | |
| 7L5F_XNG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L5F_XNG_holo_aligned_predicted_protein.pdb,CCCCCCCCCC(=O)NCCCC(=O)O|OCC(O)CO|[Co+2]|[Co+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L5F_XNG_holo_aligned_predicted_protein.pdb | |
| 8DSC_NCA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DSC_NCA_holo_aligned_predicted_protein.pdb,NC(=O)c1cccnc1|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Cl-]|[Cl-]|[Cl-]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DSC_NCA_holo_aligned_predicted_protein.pdb | |
| 7ZDY_6MJ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZDY_6MJ_holo_aligned_predicted_protein.pdb,CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZDY_6MJ_holo_aligned_predicted_protein.pdb | |
| 7AKL_RK5,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AKL_RK5_holo_aligned_predicted_protein.pdb,Cc1oc2ccc(-c3cc(N)nc(N)c3)cc2c1C|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AKL_RK5_holo_aligned_predicted_protein.pdb | |
| 7NP6_UK8,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NP6_UK8_holo_aligned_predicted_protein.pdb,O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cn[nH]c2)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NP6_UK8_holo_aligned_predicted_protein.pdb | |
| 7JXX_VP7,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JXX_VP7_holo_aligned_predicted_protein.pdb,CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3|[Na+]|[Na+]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JXX_VP7_holo_aligned_predicted_protein.pdb | |
| 7LOE_Y84,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LOE_Y84_holo_aligned_predicted_protein.pdb,Fc1cccc2ccccc12|OCCS|[NH3+]C(CO)(CO)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LOE_Y84_holo_aligned_predicted_protein.pdb | |
| 7KM8_WPD,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KM8_WPD_holo_aligned_predicted_protein.pdb,CCc1nc(N)nc(N)c1OCCCOc1cccc(C[C@@H](C(=O)O)C(F)F)c1|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|[Cl-]|[Cl-]|[Cl-]|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KM8_WPD_holo_aligned_predicted_protein.pdb | |
| 7UY4_SMI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UY4_SMI_holo_aligned_predicted_protein.pdb,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)CC3(O)O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UY4_SMI_holo_aligned_predicted_protein.pdb | |
| 7CL8_TES,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CL8_TES_holo_aligned_predicted_protein.pdb,CCC1C(C)C2C[C@@H]3[C@H](C)[C@@H](CCC(O)O)C4C[C@@H]5C(CCC(O)O)C(C)[C@@H]6C[C@@H]7[C@@H](CC)[C@H](C)C8CC1N2[Fe@SP3](N43)(N87)N56|C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O|OCCOCCO|OCCOCCO|OCCOCCOCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CL8_TES_holo_aligned_predicted_protein.pdb | |
| 6Z1C_7EY,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z1C_7EY_holo_aligned_predicted_protein.pdb,Cc1ccc(-c2csc3ncnc(SCCC(=O)O)c23)cc1|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z1C_7EY_holo_aligned_predicted_protein.pdb | |
| 8HFN_XGC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8HFN_XGC_holo_aligned_predicted_protein.pdb,COc1ccc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CS)c2)cn1|[Ca+2]|[Ca+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8HFN_XGC_holo_aligned_predicted_protein.pdb | |
| 8EXL_799,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EXL_799_holo_aligned_predicted_protein.pdb,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EXL_799_holo_aligned_predicted_protein.pdb | |
| 7Z7F_IF3,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z7F_IF3_holo_aligned_predicted_protein.pdb,CNc1nc(NC)c2ncn(C)c2n1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z7F_IF3_holo_aligned_predicted_protein.pdb | |
| 7XG5_PLP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XG5_PLP_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XG5_PLP_holo_aligned_predicted_protein.pdb | |
| 7P2I_MFU,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P2I_MFU_holo_aligned_predicted_protein.pdb,C=O|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O|N|O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN1[C@H]1[C@@H]2N2CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN1C2=O)[C@H]%14[C@@H]%20%13)[C@H]%12[C@@H]%19%11)[C@H]%10[C@@H]%189)[C@H]8[C@@H]%177)[C@H]6[C@@H]%165)[C@H]4[C@@H]%153|O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN1[C@H]1[C@@H]2N2CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN1C2=O)[C@H]%14[C@@H]%20%13)[C@H]%12[C@@H]%19%11)[C@H]%10[C@@H]%189)[C@H]8[C@@H]%177)[C@H]6[C@@H]%165)[C@H]4[C@@H]%153,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P2I_MFU_holo_aligned_predicted_protein.pdb | |
| 7MOI_HPS,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MOI_HPS_holo_aligned_predicted_protein.pdb,O=P(O)(O)Oc1ccccc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MOI_HPS_holo_aligned_predicted_protein.pdb | |
| 7LMO_NYO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LMO_NYO_holo_aligned_predicted_protein.pdb,CCN(CC)c1ccc2c(C)c(CCN3C(=O)N[C@@]4(CCN(C(=O)c5c[nH]cn5)C4)C3=O)c(=O)oc2c1|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LMO_NYO_holo_aligned_predicted_protein.pdb | |
| 7MSR_DCA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MSR_DCA_holo_aligned_predicted_protein.pdb,CCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|O=C(O)CCC(=O)OP(=O)(O)O|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCO|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MSR_DCA_holo_aligned_predicted_protein.pdb | |
| 6ZCY_QF8,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZCY_QF8_holo_aligned_predicted_protein.pdb,CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(N[C@@H]5CCNC5)c(C)n4)n3)cc12,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZCY_QF8_holo_aligned_predicted_protein.pdb | |
| 6ZC3_JOR,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZC3_JOR_holo_aligned_predicted_protein.pdb,CS(=O)(=O)Nc1ccc(F)cc1C(=O)O|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZC3_JOR_holo_aligned_predicted_protein.pdb | |
| 7LZD_YHY,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LZD_YHY_holo_aligned_predicted_protein.pdb,CS(C)=O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|Cc1ccc(F)c2cc(C(=O)Nc3cccc(N4CCC(N(C)C)CC4)c3)[nH]c12|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Zn+2]|[Zn+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LZD_YHY_holo_aligned_predicted_protein.pdb | |
| 7N4N_0BK,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N4N_0BK_holo_aligned_predicted_protein.pdb,COc1cc(C(=O)Nc2ccc(F)c([C@]3(CF)CC[C@@](C)(S(C)(=O)=O)C(N)=N3)c2)ncn1|OCCO|OCCO|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N4N_0BK_holo_aligned_predicted_protein.pdb | |
| 7KRU_ATP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KRU_ATP_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCCCO|OCCCO|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KRU_ATP_holo_aligned_predicted_protein.pdb | |
| 7UTW_NAI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UTW_NAI_holo_aligned_predicted_protein.pdb,NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|O=CNC1CCCCC1|O=CNC1CCCCC1|[Cd+2]|[Cd+2]|[Zn+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UTW_NAI_holo_aligned_predicted_protein.pdb | |
| 7BKA_4JC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BKA_4JC_holo_aligned_predicted_protein.pdb,CCc1ccc(S(N)(=O)=O)cc1|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BKA_4JC_holo_aligned_predicted_protein.pdb | |
| 5SD5_HWI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SD5_HWI_holo_aligned_predicted_protein.pdb,CCc1nc(N)nc(N)c1OCCCOc1cc(C)ccc1N1CC(C(=O)O)C1|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|OCCO|OCCO|OCCO|OCCO|c1c[nH+]c[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SD5_HWI_holo_aligned_predicted_protein.pdb | |
| 7SCW_GSP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SCW_GSP_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SCW_GSP_holo_aligned_predicted_protein.pdb | |
| 7SDD_4IP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SDD_4IP_holo_aligned_predicted_protein.pdb,O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SDD_4IP_holo_aligned_predicted_protein.pdb | |
| 7TH4_FFO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TH4_FFO_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2|[Cl-]|[Cl-]|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TH4_FFO_holo_aligned_predicted_protein.pdb | |
| 8D19_GSH,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D19_GSH_holo_aligned_predicted_protein.pdb,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O|[Zn+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D19_GSH_holo_aligned_predicted_protein.pdb | |
| 7A1P_QW2,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A1P_QW2_holo_aligned_predicted_protein.pdb,CCC[C@@H](CC(=O)C(=O)O)C(=O)O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A1P_QW2_holo_aligned_predicted_protein.pdb | |
| 8G0V_YHT,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8G0V_YHT_holo_aligned_predicted_protein.pdb,C#CCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|O=P([O-])([O-])[O-]|OCCO|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8G0V_YHT_holo_aligned_predicted_protein.pdb | |
| 7MFP_Z7P,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MFP_Z7P_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(/C=N/[C@H]2[C@H](O)[C@@H](O)[C@@H](O[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O[C@@H]2C)c1O|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Na+]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MFP_Z7P_holo_aligned_predicted_protein.pdb | |
| 7N7H_CTP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N7H_CTP_holo_aligned_predicted_protein.pdb,C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1|[Na+]|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N7H_CTP_holo_aligned_predicted_protein.pdb | |
| 7X9K_8OG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7X9K_8OG_holo_aligned_predicted_protein.pdb,Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1|O=S(=O)([O-])[O-]|OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O|[Mn+2]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7X9K_8OG_holo_aligned_predicted_protein.pdb | |
| 7NFB_GEN,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NFB_GEN_holo_aligned_predicted_protein.pdb,CC=O|O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Cl-]|[Cl-]|[Cl-]|[Na+]|[Na+]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NFB_GEN_holo_aligned_predicted_protein.pdb | |
| 7DKT_GLF,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DKT_GLF_holo_aligned_predicted_protein.pdb,OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OC[C@H]1O[C@H](F)[C@H](O)[C@@H](O)[C@@H]1O|[Ca+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DKT_GLF_holo_aligned_predicted_protein.pdb | |
| 7R3D_APR,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R3D_APR_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O|[Fe+3]|[Fe+3],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R3D_APR_holo_aligned_predicted_protein.pdb | |
| 6YYO_Q1K,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YYO_Q1K_holo_aligned_predicted_protein.pdb,CS(=O)(=O)N1CCN(c2ccc3nncn3n2)CC1|CS(C)=O|O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YYO_Q1K_holo_aligned_predicted_protein.pdb | |
| 7V14_ORU,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V14_ORU_holo_aligned_predicted_protein.pdb,O=C(O)CC(O)(CC(=O)O)C(=O)O|[O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CC1CC1)n1cc(-c2cncs2)cn1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V14_ORU_holo_aligned_predicted_protein.pdb | |
| 7SIU_9ID,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SIU_9ID_holo_aligned_predicted_protein.pdb,Cn1cc(Nc2ncc(C3=CCC[C@@H](NC(=O)c4ccccc4)C3)nc2C(N)=O)cn1|O=S(=O)([O-])[O-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SIU_9ID_holo_aligned_predicted_protein.pdb | |
| 7TE8_P0T,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TE8_P0T_holo_aligned_predicted_protein.pdb,C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TE8_P0T_holo_aligned_predicted_protein.pdb | |
| 7F8T_FAD,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F8T_FAD_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F8T_FAD_holo_aligned_predicted_protein.pdb | |
| 7TUO_KL9,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TUO_KL9_holo_aligned_predicted_protein.pdb,Cc1cnc2c(N)c(C(=O)NCCc3ccc([C@@H]4C[C@H]5CC[C@@H](C4)N5)cc3)sc2n1|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TUO_KL9_holo_aligned_predicted_protein.pdb | |
| 7B94_ANP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7B94_ANP_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|O=C1N=CCc2nc(-c3ccc(I)cc3)cn21|O=C1N=CCc2nc(-c3ccc(I)cc3)cn21|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7B94_ANP_holo_aligned_predicted_protein.pdb | |
| 7LEV_0JO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LEV_0JO_holo_aligned_predicted_protein.pdb,C=C(/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|OCCO|OCCO|OCCO|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[NH4+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LEV_0JO_holo_aligned_predicted_protein.pdb | |
| 8A1H_DLZ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8A1H_DLZ_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C|O=S(=O)(O)CCN1CCN(CCO)CC1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Cl-]|[Na+]|[Na+]|[Na+]|[Na+]|[Na+]|[Na+]|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8A1H_DLZ_holo_aligned_predicted_protein.pdb | |
| 7NU0_DCL,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NU0_DCL_holo_aligned_predicted_protein.pdb,CC(C)C[C@H](N)CO|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|OCCO|OCCO|[Mg+2]|[Mg+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NU0_DCL_holo_aligned_predicted_protein.pdb | |
| 7QF4_RBF,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QF4_RBF_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C|[Cl-]|[Co+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QF4_RBF_holo_aligned_predicted_protein.pdb | |
| 7Z2O_IAJ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z2O_IAJ_holo_aligned_predicted_protein.pdb,COc1cccc2sc3nncn3c12|CS(C)=O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z2O_IAJ_holo_aligned_predicted_protein.pdb | |
| 7O0N_CDP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7O0N_CDP_holo_aligned_predicted_protein.pdb,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1|O=P(O)(O)S|O=P(O)(O)S|OCC(O)CO|OCC(O)CO|OCCOCCO|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7O0N_CDP_holo_aligned_predicted_protein.pdb | |
| 7FRX_O88,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FRX_O88_holo_aligned_predicted_protein.pdb,O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=S(=O)(NCc1ccc(S(=O)(=O)c2ccc(O)c(O)c2)cc1)c1ccc(O)c(O)c1|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FRX_O88_holo_aligned_predicted_protein.pdb | |
| 7X5N_5M5,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7X5N_5M5_holo_aligned_predicted_protein.pdb,Cc1n[nH]c2c1[C@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2|Cc1ncc(COP(=O)(O)O)c(CN[C@@H](CO)C(=O)O)c1O|Cc1ncc(COP(=O)(O)O)c(CN[C@@H](CO)C(=O)O)c1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7X5N_5M5_holo_aligned_predicted_protein.pdb | |
| 8BOM_QU6,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8BOM_QU6_holo_aligned_predicted_protein.pdb,COc1cccc(NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)nc4c3cnn4C)c2)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8BOM_QU6_holo_aligned_predicted_protein.pdb | |
| 7K0V_VQP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7K0V_VQP_holo_aligned_predicted_protein.pdb,Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1F|[Cl-]|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7K0V_VQP_holo_aligned_predicted_protein.pdb | |
| 7MMH_ZJY,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MMH_ZJY_holo_aligned_predicted_protein.pdb,COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OCC5(C(F)(F)F)CC5)C(=O)N4C3)nc2c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MMH_ZJY_holo_aligned_predicted_protein.pdb | |
| 7PJQ_OWH,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PJQ_OWH_holo_aligned_predicted_protein.pdb,CNC(=S)c1cccnc1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCOCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PJQ_OWH_holo_aligned_predicted_protein.pdb | |
| 7M31_TDR,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M31_TDR_holo_aligned_predicted_protein.pdb,Cc1c[nH]c(=O)[nH]c1=O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH]([O-])(O)OC[C@H]2O[C@@H]([NH3+])[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O[PH](O)(O)O|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M31_TDR_holo_aligned_predicted_protein.pdb | |
| 7FHA_ADX,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FHA_ADX_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|[K+]|[K+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FHA_ADX_holo_aligned_predicted_protein.pdb | |
| 7BTT_F8R,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BTT_F8R_holo_aligned_predicted_protein.pdb,COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3[nH]ccc3n1)N(C(=O)CN(C)C)CC2,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BTT_F8R_holo_aligned_predicted_protein.pdb | |
| 7QHG_T3B,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QHG_T3B_holo_aligned_predicted_protein.pdb,CC(C)C(=O)Nc1ncc(C(=O)NCCN(Cc2ccccc2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)s1|OCCO|OCCO|OCCO|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QHG_T3B_holo_aligned_predicted_protein.pdb | |
| 7N6F_0I1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N6F_0I1_holo_aligned_predicted_protein.pdb,C=O|CCC1C2CC3C(C)[C@@H](CCC(O)O)[C@@H]4C[C@@H]5[C@H](CCC(O)O)[C@H](C)C6CC7[C@H](C)[C@@H](CC)C8C[C@H]([C@H]1C)N2[Fe@SP1](N78)(N65)N34|N|O=C(C1CCN(c2cncnc2-c2ccc(F)cc2)CC1)N1CC(F)C1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N6F_0I1_holo_aligned_predicted_protein.pdb | |
| 8AAU_LH0,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AAU_LH0_holo_aligned_predicted_protein.pdb,CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AAU_LH0_holo_aligned_predicted_protein.pdb | |
| 8GFD_ZHR,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8GFD_ZHR_holo_aligned_predicted_protein.pdb,CC(=O)N[C@H]1[C@H](OCCc2ccc3occc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O|CS(C)=O|CS(C)=O|CS(C)=O|O=C(O)CC(O)(CC(=O)O)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8GFD_ZHR_holo_aligned_predicted_protein.pdb | |
| 7TBU_S3P,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TBU_S3P_holo_aligned_predicted_protein.pdb,O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1|[NH3+]C(CO)(CO)CO|[NH3+]C(CO)(CO)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TBU_S3P_holo_aligned_predicted_protein.pdb | |
| 6YQW_82I,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YQW_82I_holo_aligned_predicted_protein.pdb,CNc1cnn(C)c(=O)c1Cl,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YQW_82I_holo_aligned_predicted_protein.pdb | |
| 7W06_ITN,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7W06_ITN_holo_aligned_predicted_protein.pdb,C=C(CC(=O)O)C(=O)O|O=S(=O)([O-])[O-]|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7W06_ITN_holo_aligned_predicted_protein.pdb | |
| 7ZL5_IWE,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZL5_IWE_holo_aligned_predicted_protein.pdb,CS(C)=O|NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl|[Zn+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZL5_IWE_holo_aligned_predicted_protein.pdb | |
| 7L03_F9F,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L03_F9F_holo_aligned_predicted_protein.pdb,C=C(N=Cc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O|O=P(O)(O)OCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L03_F9F_holo_aligned_predicted_protein.pdb | |
| 7XJN_NSD,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XJN_NSD_holo_aligned_predicted_protein.pdb,NCCCNCCCN|OCCOCCOCCOCCO|OCCOCCOCCOCCO|OCCOCCOCCOCCOCCOCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XJN_NSD_holo_aligned_predicted_protein.pdb | |
| 7ZCC_OGA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZCC_OGA_holo_aligned_predicted_protein.pdb,O=C(O)CNC(=O)C(=O)O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZCC_OGA_holo_aligned_predicted_protein.pdb | |
| 6TW5_9M2,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6TW5_9M2_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|CS(C)=O|CS(C)=O|CS(C)=O|Cc1nn(C)c(C)c1CCOc1cc(F)ccc1-c1ccc2n[nH]c(CN(C)C)c2c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Cl-]|[Cl-]|[Cl-]|[Mg+2]|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6TW5_9M2_holo_aligned_predicted_protein.pdb | |
| 7VWF_K55,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VWF_K55_holo_aligned_predicted_protein.pdb,CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VWF_K55_holo_aligned_predicted_protein.pdb | |
| 7SZA_DUI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SZA_DUI_holo_aligned_predicted_protein.pdb,Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O|O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]|O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SZA_DUI_holo_aligned_predicted_protein.pdb | |
| 7POM_7VZ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7POM_7VZ_holo_aligned_predicted_protein.pdb,COC(=O)c1cc(S(N)(=O)=O)c(SC2CCCCC2)cc1Cl|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7POM_7VZ_holo_aligned_predicted_protein.pdb | |
| 7KQU_YOF,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KQU_YOF_holo_aligned_predicted_protein.pdb,CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|N[C@@H](Cc1ccc(O)c(F)c1)C(=O)O|OCCN(CCO)C(CO)(CO)CO|OO|OO|[NH3+]C(CO)(CO)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KQU_YOF_holo_aligned_predicted_protein.pdb | |
| 7ZOC_T8E,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZOC_T8E_holo_aligned_predicted_protein.pdb,CC(=O)c1ccc(NC(=O)[C@H](C)S)cc1|[Ca+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZOC_T8E_holo_aligned_predicted_protein.pdb | |
| 7ELT_TYM,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ELT_TYM_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ELT_TYM_holo_aligned_predicted_protein.pdb | |
| 6YRV_PJ8,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YRV_PJ8_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCCCC(=O)O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C=O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YRV_PJ8_holo_aligned_predicted_protein.pdb | |
| 7CNS_PMV,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CNS_PMV_holo_aligned_predicted_protein.pdb,C[C@@](O)(CCOP(=O)(O)O)CC(=O)O|S1[Fe]234S[Fe]256S[Fe]135[SH]46,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CNS_PMV_holo_aligned_predicted_protein.pdb | |
| 6XG5_TOP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XG5_TOP_holo_aligned_predicted_protein.pdb,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|OCC(O)CO|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XG5_TOP_holo_aligned_predicted_protein.pdb | |
| 7USH_82V,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7USH_82V_holo_aligned_predicted_protein.pdb,O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12|OCCO|OCCO|OCCO|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7USH_82V_holo_aligned_predicted_protein.pdb | |
| 7OZ9_NGK,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OZ9_NGK_holo_aligned_predicted_protein.pdb,CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@@H]1O|[Ca+2]|[Ca+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OZ9_NGK_holo_aligned_predicted_protein.pdb | |
| 7TXK_LW8,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TXK_LW8_holo_aligned_predicted_protein.pdb,C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)O|C[N+](CO)(CO)CO|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TXK_LW8_holo_aligned_predicted_protein.pdb | |
| 7ZHP_IQY,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZHP_IQY_holo_aligned_predicted_protein.pdb,CCC(O)(C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3)CC|O=P([O-])([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZHP_IQY_holo_aligned_predicted_protein.pdb | |
| 8AQL_PLG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AQL_PLG_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AQL_PLG_holo_aligned_predicted_protein.pdb | |
| 7ZXV_45D,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZXV_45D_holo_aligned_predicted_protein.pdb,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O|NC(CO)CC1CSC2CCCCC12|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZXV_45D_holo_aligned_predicted_protein.pdb | |
| 8BTI_RFO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8BTI_RFO_holo_aligned_predicted_protein.pdb,CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|COCC(=O)n1ccc2c(Cl)cccc21|CS(C)=O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8BTI_RFO_holo_aligned_predicted_protein.pdb | |
| 7FT9_4MB,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FT9_4MB_holo_aligned_predicted_protein.pdb,CS(=O)(=O)Nc1ccc(C(=O)O)cc1|NC(CCC(=O)O)C(=O)O|NC(CCC(=O)O)C(=O)O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FT9_4MB_holo_aligned_predicted_protein.pdb | |
| 7ROU_66I,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ROU_66I_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1c(OC(F)F)nn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ROU_66I_holo_aligned_predicted_protein.pdb | |
| 6ZAE_ACV,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZAE_ACV_holo_aligned_predicted_protein.pdb,CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O|O=S(=O)([O-])[O-]|[Fe+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZAE_ACV_holo_aligned_predicted_protein.pdb | |
| 6YSP_PAL,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YSP_PAL_holo_aligned_predicted_protein.pdb,NC(=O)OP(=O)(O)O|NC(=O)OP(=O)(O)O|O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YSP_PAL_holo_aligned_predicted_protein.pdb | |
| 8B8H_OJQ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8B8H_OJQ_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(C[NH2+]c2conc2O)c1O|OCC(O)CO|OCCO|OCCO|OCCO|[Ca+2]|[Cl-]|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8B8H_OJQ_holo_aligned_predicted_protein.pdb | |
| 7THI_PGA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7THI_PGA_holo_aligned_predicted_protein.pdb,O=C(O)COP(=O)(O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7THI_PGA_holo_aligned_predicted_protein.pdb | |
| 7OFF_VCB,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OFF_VCB_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|O=C(N[C@@H](C(=O)O)c1ccccc1)c1cccc2c1-c1ccccc1C2=O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OFF_VCB_holo_aligned_predicted_protein.pdb | |
| 7WY1_D0L,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WY1_D0L_holo_aligned_predicted_protein.pdb,C=Cc1ccccc1|C=Cc1ccccc1|CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O|CC[C@H]1C(C)C2CC3[C@H](C)[C@@H](CCC(O)O)C4CC5C(CCC(O)O)C(C)[C@H]6C[C@@H]7[C@@H](CC)C(C)[C@H]8CC1N2[Mo@OH7](O)(N34)(N56)N87|CC[C@H]1C(C)C2C[C@@H]3C(C)C(CCC(O)O)[C@@H]4CC5[C@@H](CCC(O)O)C(C)C6CC7[C@@H](CC)[C@H](C)[C@H]8CC1N2[Mo@OH23](O)(N65)(N78)N34|OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WY1_D0L_holo_aligned_predicted_protein.pdb | |
| 7ES1_UDP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ES1_UDP_holo_aligned_predicted_protein.pdb,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O)C3|O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ES1_UDP_holo_aligned_predicted_protein.pdb | |
| 6XCT_478,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XCT_478_holo_aligned_predicted_protein.pdb,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XCT_478_holo_aligned_predicted_protein.pdb | |
| 7V3N_AKG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V3N_AKG_holo_aligned_predicted_protein.pdb,C[C@@H](CCO)[C@@H]1NC(=O)[C@H](C[C@](C)(O)CO)NC1=O|O=C(O)CCC(=O)C(=O)O|OCC(O)CO|[Fe+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V3N_AKG_holo_aligned_predicted_protein.pdb | |
| 7TM6_GPJ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TM6_GPJ_holo_aligned_predicted_protein.pdb,O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1|O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1|O=C(O)C[NH2+]CP(=O)(O)O|OCCOCCOCCO|OCCOCCOCCOCCOCCO|OCCOCCOCCOCCOCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TM6_GPJ_holo_aligned_predicted_protein.pdb | |
| 7ECR_SIN,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ECR_SIN_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O|O=C(O)CCC(=O)O|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|O[C@H]1[C@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ECR_SIN_holo_aligned_predicted_protein.pdb | |
| 7A9E_R4W,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A9E_R4W_holo_aligned_predicted_protein.pdb,CCS(C)(=O)=O|OCC(O)CO|OCC(O)CO|OCCO|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A9E_R4W_holo_aligned_predicted_protein.pdb | |
| 8DP2_UMA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DP2_UMA_holo_aligned_predicted_protein.pdb,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)O|CC(=O)[O-]|NC(CO)CCCCNC(O)O|O=C(O)CCC(=O)O|O=P([O-])([O-])[O-]|OCC(O)CO|OCC(O)CO|OCCOCCOCCOCCOCCOCCOCCOCCO|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DP2_UMA_holo_aligned_predicted_protein.pdb | |
| 7ZF0_DHR,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZF0_DHR_holo_aligned_predicted_protein.pdb,N#C[C@@H](O)c1ccc(O)cc1|O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZF0_DHR_holo_aligned_predicted_protein.pdb | |
| 7F51_BA7,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F51_BA7_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@@H]2O)[C@@H](O)[C@H]1O|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F51_BA7_holo_aligned_predicted_protein.pdb | |
| 7XFA_D9J,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XFA_D9J_holo_aligned_predicted_protein.pdb,Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XFA_D9J_holo_aligned_predicted_protein.pdb | |
| 8DKO_TFB,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DKO_TFB_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(O)[C@@H]1CCCO1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DKO_TFB_holo_aligned_predicted_protein.pdb | |
| 6T88_MWQ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6T88_MWQ_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(O)CCc1cnc[nH]1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Cl-]|[Cl-]|[Cl-]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6T88_MWQ_holo_aligned_predicted_protein.pdb | |
| 7BCP_GCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BCP_GCO_holo_aligned_predicted_protein.pdb,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BCP_GCO_holo_aligned_predicted_protein.pdb | |
| 7NF0_BYN,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NF0_BYN_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|Cc1cc2c3c(c1C)C(C)(C)C[C@@H](O)N3c1c(nc(O)[nH]c1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O|O=[N+]([O-])[O-]|[K+]|[K+]|[K+]|[K+]|[Mn+2]|[Mn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NF0_BYN_holo_aligned_predicted_protein.pdb | |
| 7QE4_NGA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QE4_NGA_holo_aligned_predicted_protein.pdb,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O|CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O|CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O|CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O|CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O|[Cl-]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[Na+]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QE4_NGA_holo_aligned_predicted_protein.pdb | |
| 7M3H_YPV,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M3H_YPV_holo_aligned_predicted_protein.pdb,CCCCc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Ca+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M3H_YPV_holo_aligned_predicted_protein.pdb | |
| 6Z2C_Q5E,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z2C_Q5E_holo_aligned_predicted_protein.pdb,O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z2C_Q5E_holo_aligned_predicted_protein.pdb | |
| 8A2D_KXY,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8A2D_KXY_holo_aligned_predicted_protein.pdb,Cc1c(C#Cc2ccc(CN3CCC(CO)CC3)cc2)cc(C(F)F)c2cn([C@@H](C(=O)Nc3nccs3)c3ncn4c3CCC43CC3)nc12|O=S(=O)([O-])CC[NH+]1CCOCC1|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8A2D_KXY_holo_aligned_predicted_protein.pdb | |
| 7NGW_UAW,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NGW_UAW_holo_aligned_predicted_protein.pdb,CC1CCN(C(=O)Nc2ccc(O)cc2)CC1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NGW_UAW_holo_aligned_predicted_protein.pdb | |
| 7KZ9_XN7,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KZ9_XN7_holo_aligned_predicted_protein.pdb,O=C(CNCCO)NCCO|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KZ9_XN7_holo_aligned_predicted_protein.pdb | |
| 7UAS_MBU,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UAS_MBU_holo_aligned_predicted_protein.pdb,CCn1cc(-c2cc(Cn3ccnc3C)cc3c2CCN([C@H](c2cc(C)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UAS_MBU_holo_aligned_predicted_protein.pdb | |
| 7YZU_DO7,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7YZU_DO7_holo_aligned_predicted_protein.pdb,CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7YZU_DO7_holo_aligned_predicted_protein.pdb | |
| 7VKZ_NOJ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VKZ_NOJ_holo_aligned_predicted_protein.pdb,OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O|[Ca+2]|[Ca+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VKZ_NOJ_holo_aligned_predicted_protein.pdb | |
| 7ROR_69X,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ROR_69X_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O|O=C([O-])CC(=O)[O-]|O=C([O-])CC(=O)[O-]|O=C([O-])CC(=O)[O-]|O=C([O-])CC(=O)[O-]|[Cl-]|[Mg+2]|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ROR_69X_holo_aligned_predicted_protein.pdb | |
| 8AY3_OE3,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AY3_OE3_holo_aligned_predicted_protein.pdb,CCn1c(=O)cc(C)c2cc(CNS(=O)(=O)c3ccccc3)ccc21|OCC(O)CO|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AY3_OE3_holo_aligned_predicted_protein.pdb | |
| 7C8Q_DSG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C8Q_DSG_holo_aligned_predicted_protein.pdb,NC(=O)C[C@@H](N)C(=O)O|O=CO|O=CO|O=CO|O=CO|O=CO|[HH]|[HH]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C8Q_DSG_holo_aligned_predicted_protein.pdb | |
| 7XRL_FWK,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XRL_FWK_holo_aligned_predicted_protein.pdb,CC1CC2C(CC1C)N1CN2[C@H]2O[C@H](CO)[C@@H](O[PH](O)(O)O[C@H](C)CNC(O)CC[C@@]3(C)C4C(C)[C@@H]5[C@@H](CCC(N)O)C(C)(C)[C@H]6C[C@@H]7[C@@H](CCC(N)O)[C@](C)(CC(N)O)[C@@H]8C(C)[C@@H]9[C@@H](CCC(N)O)[C@](C)(CC(N)O)[C@]%10(C)[C@@H]([C@@H]3CC(N)O)N4[Co@OH20+2]1(N78)(N56)N9%10)[C@H]2O|CC1CC2C(CC1C)N1CN2[C@H]2O[C@H](CO)[C@@H](O[PH](O)(O)O[C@H](C)CNC(O)CC[C@@]3(C)[C@@H]4C(C)[C@@H]5[C@@H](CCC(N)O)C(C)(C)[C@H]6C[C@@H]7[C@@H](CCC(N)O)[C@](C)(CC(N)O)[C@@H]8C(C)[C@@H]9[C@@H](CCC(N)O)[C@](C)(CC(N)O)[C@]%10(C)[C@@H]([C@@H]3CC(N)O)N4[Co@OH20+2]1(N78)(N56)N9%10)[C@H]2O|CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|C[C@H](O)CO|C[C@H](O)CO|[Ca+2]|[Ca+2]|[K+]|[K+]|[NH4+]|[NH4+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XRL_FWK_holo_aligned_predicted_protein.pdb | |
| 7CD9_FVR,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CD9_FVR_holo_aligned_predicted_protein.pdb,CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(OCc3ccccc3)cc2)C1|O=C(O)CC(O)(CC(=O)O)C(=O)O|O=C(O)CC(O)(CC(=O)O)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CD9_FVR_holo_aligned_predicted_protein.pdb | |
| 7T3E_SLB,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T3E_SLB_holo_aligned_predicted_protein.pdb,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T3E_SLB_holo_aligned_predicted_protein.pdb | |
| 6YJA_2BA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YJA_2BA_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(O)O[C@H]2[C@H]1O|OCC(O)CO|[Ca+2]|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YJA_2BA_holo_aligned_predicted_protein.pdb | |
| 7LT0_ONJ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LT0_ONJ_holo_aligned_predicted_protein.pdb,Cc1ccc(Sc2cc(C(=O)N3Cc4ccccc4C3)ccc2O)cc1C,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LT0_ONJ_holo_aligned_predicted_protein.pdb | |
| 7D6O_MTE,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7D6O_MTE_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](COP(=O)(O)O)O[C@H]1N2|O=C([O-])[O-]|O=C([O-])[O-]|O=[Mo](=O)S|O=[Mo](=O)S|O=c1nc2[nH][nH]cc-2c(=O)[nH]1|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|[Ca+2]|[Ca+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7D6O_MTE_holo_aligned_predicted_protein.pdb | |
| 7UJ4_OQ4,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJ4_OQ4_holo_aligned_predicted_protein.pdb,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJ4_OQ4_holo_aligned_predicted_protein.pdb | |
| 7OSO_0V1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OSO_0V1_holo_aligned_predicted_protein.pdb,OCC[C@H](O)CO|[Zn+2]|[Zn+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OSO_0V1_holo_aligned_predicted_protein.pdb | |
| 7AFX_R9K,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AFX_R9K_holo_aligned_predicted_protein.pdb,Cc1cccc2c(-c3ccccc3Cl)c(C(=O)O)[nH]c12|N|N|O=CO|O=CO|O=CO|O=CO|O=CO|O=CO|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AFX_R9K_holo_aligned_predicted_protein.pdb | |
| 7T1D_E7K,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T1D_E7K_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|Cc1cn(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)c(C)n1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Zn+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T1D_E7K_holo_aligned_predicted_protein.pdb | |
| 7R9N_F97,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R9N_F97_holo_aligned_predicted_protein.pdb,CC(C)n1ncc2cnc(Nc3cc([C@@H]4CCNC4)nc(N4CCC(F)(F)C4)n3)cc21|O=S(=O)([O-])CC[NH+]1CCOCC1|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R9N_F97_holo_aligned_predicted_protein.pdb | |
| 7MGT_ZD4,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MGT_ZD4_holo_aligned_predicted_protein.pdb,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|OCCO|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MGT_ZD4_holo_aligned_predicted_protein.pdb | |
| 7MYU_ZR7,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MYU_ZR7_holo_aligned_predicted_protein.pdb,COc1cnc(C(=O)Nc2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1|O=S(=O)([O-])[O-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MYU_ZR7_holo_aligned_predicted_protein.pdb | |
| 7RH3_59O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RH3_59O_holo_aligned_predicted_protein.pdb,CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-]|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RH3_59O_holo_aligned_predicted_protein.pdb | |
| 7OMX_CNA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OMX_CNA_holo_aligned_predicted_protein.pdb,N#C[S-]|NC(=O)c1ccc[n+]([C@@H]2C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OMX_CNA_holo_aligned_predicted_protein.pdb | |
| 7NXO_UU8,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NXO_UU8_holo_aligned_predicted_protein.pdb,CC1NC[C@H](CO[PH](O)(O)O)C(C)C1O|CC1NC[C@H](CO[PH](O)(O)O)C(C)C1O|Cc1ccccc1Oc1cc(-n2c(=O)cc(S(=O)(=O)c3ccccc3)[nH]c2=O)c(F)cc1C#N|OCC(O)CO|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NXO_UU8_holo_aligned_predicted_protein.pdb | |
| 8DHG_T78,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DHG_T78_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)ccnc3Cl)cc2F)c1=O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|O=C(O)c1cc(=O)[nH]c(=O)[nH]1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DHG_T78_holo_aligned_predicted_protein.pdb | |
| 7NPL_UKZ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NPL_UKZ_holo_aligned_predicted_protein.pdb,CCC[C@@H](NC(=O)c1cccc2c1CC(=O)N2)[C@@H](O)c1cccc(Cl)c1C|OCC(O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NPL_UKZ_holo_aligned_predicted_protein.pdb | |
| 7PRM_81I,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PRM_81I_holo_aligned_predicted_protein.pdb,O=C(c1ccco1)N1CCN([C@@H]2CC(=O)N(c3ccc(-c4ccc(F)cc4)cc3)C2)CC1|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PRM_81I_holo_aligned_predicted_protein.pdb | |
| 7WDT_NGS,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WDT_NGS_holo_aligned_predicted_protein.pdb,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@@H]1O|CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1O|[Ca+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WDT_NGS_holo_aligned_predicted_protein.pdb | |
| 7UAW_MF6,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UAW_MF6_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](O[C@@H]1[C@@H]2O)[C@H](O)[C@@H]3O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UAW_MF6_holo_aligned_predicted_protein.pdb | |
| 7W05_GMP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7W05_GMP_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1|OCCOCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7W05_GMP_holo_aligned_predicted_protein.pdb | |
| 7UJF_R3V,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJF_R3V_holo_aligned_predicted_protein.pdb,C[C@H]1CCN(CCOc2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)C1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJF_R3V_holo_aligned_predicted_protein.pdb | |
| 8D39_QDB,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D39_QDB_holo_aligned_predicted_protein.pdb,CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|O=C(O)c1ccc(C(=O)c2ccccc2)cc1|[Cl-]|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D39_QDB_holo_aligned_predicted_protein.pdb | |
| 7F5D_EUO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F5D_EUO_holo_aligned_predicted_protein.pdb,CNc1cc(-c2ccc3[nH]ccc3c2)nc(S(C)(=O)=O)n1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F5D_EUO_holo_aligned_predicted_protein.pdb | |
| 7BMI_U4B,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BMI_U4B_holo_aligned_predicted_protein.pdb,O=C(O)c1ccnc(C(=O)O)c1F|[Mn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BMI_U4B_holo_aligned_predicted_protein.pdb | |
| 7KB1_WBJ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KB1_WBJ_holo_aligned_predicted_protein.pdb,C=C/C(=N\Cc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O|COCCOCCO|Cc1ncc(COP(=O)(O)O)c(C=O)c1O|[Mg+2]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KB1_WBJ_holo_aligned_predicted_protein.pdb | |
| 7Q5I_I0F,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q5I_I0F_holo_aligned_predicted_protein.pdb,CC1NCC(CO[PH](O)(O)O)C(CNCCCCC(N)CO)C1O|CN(C)c1ccc(/C=C(\C#N)C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1|O=C([O-])[O-]|O=C([O-])[O-]|O=C([O-])[O-]|OCCS,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q5I_I0F_holo_aligned_predicted_protein.pdb | |
| 7R7R_AWJ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R7R_AWJ_holo_aligned_predicted_protein.pdb,Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2N2NC=CN2)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R7R_AWJ_holo_aligned_predicted_protein.pdb | |
| 7L00_XCJ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L00_XCJ_holo_aligned_predicted_protein.pdb,CS(=O)(=O)c1ccc2nc(NC(=O)Cc3csc(-n4cccc4)n3)sc2c1|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|OCC(O)CO|OCC(O)CO|[Na+]|[Na+]|[Na+]|[Na+]|[Na+]|[Na+]|[Na+]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L00_XCJ_holo_aligned_predicted_protein.pdb | |
| 7BJJ_TVW,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BJJ_TVW_holo_aligned_predicted_protein.pdb,Nc1ncnc2n[nH]cc12|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BJJ_TVW_holo_aligned_predicted_protein.pdb | |
| 7UQ3_O2U,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UQ3_O2U_holo_aligned_predicted_protein.pdb,O=C(O)C[C@@H]1CC(=O)N(O)C1=O|OCC(O)CO|OCC(O)CO|[Mn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UQ3_O2U_holo_aligned_predicted_protein.pdb | |
| 7XQZ_FPF,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XQZ_FPF_holo_aligned_predicted_protein.pdb,CC(C)=CCC/C(C)=C/CC/C(C)=C(\F)CO[P@@](=O)(O)OP(=O)(O)O|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XQZ_FPF_holo_aligned_predicted_protein.pdb | |
| 7B2C_TP7,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7B2C_TP7_holo_aligned_predicted_protein.pdb,CC(CCC(N)CO)NC(N)[NH3+]|CC(CCC(N)CO)NC(N)[NH3+]|CC(N)(CO)CCC(N)O|CC(N)(CO)CCC(N)O|CCC(C)(C)C(N)CO|CCC(C)(C)C(N)CO|CCOC[C@H](C)OC[C@H](C)O|CN1CNC(CC(N)CO)C1|CN1CNC(CC(N)CO)C1|CN1CNCC1CC(N)CO|CN1CNCC1CC(N)CO|CSCC(N)CO|CSCC(N)CO|C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCCS)C(=O)O|C[C@H](O)CO[C@@H](C)CO[C@H](C)CO|C[C@H]1C[C@]2(C)C3=N4->[Ni@SP2]56<-N7=C(C[C@@H]4[C@H]2CC(=O)O)[C@@](C)(CC(N)=O)[C@H](CCC(=O)O)[C@@H]7C[C@]24NC(=O)C[C@@]2(C)[C@H](CCC(=O)O)C(=N->54)C=C2[C@@H](CC(=O)O)[C@H](CCC(=O)O)C(=C3C1=O)N26|C[C@H]1C[C@]2(C)C3=N4->[Ni@SP2]56<-N7=C(C[C@@H]4[C@H]2CC(=O)O)[C@@](C)(CC(N)=O)[C@H](CCC(=O)O)[C@@H]7C[C@]24NC(=O)C[C@@]2(C)[C@H](CCC(=O)O)C(=N->54)C=C2[C@@H](CC(=O)O)[C@H](CCC(=O)O)C(=C3C1=O)N26|NCCS|NCCS|O=S(=O)(O)CCS|O=S(=O)(O)CCS|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[Mg+2]|[NH3+]C(CO)(CO)CO|[Na+]|[Na+]|[Na+]|[Na+]|[Na+]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7B2C_TP7_holo_aligned_predicted_protein.pdb | |
| 7JMV_4NC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JMV_4NC_holo_aligned_predicted_protein.pdb,O=[N+]([O-])c1ccc(O)c(O)c1|[Ca+2]|[Ca+2]|[K+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JMV_4NC_holo_aligned_predicted_protein.pdb | |
| 7BNH_BEZ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BNH_BEZ_holo_aligned_predicted_protein.pdb,O=C(O)c1ccccc1|O=S(=O)([O-])CC[NH+]1CCOCC1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|[Na+]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BNH_BEZ_holo_aligned_predicted_protein.pdb | |
| 8FO5_Y4U,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FO5_Y4U_holo_aligned_predicted_protein.pdb,CC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FO5_Y4U_holo_aligned_predicted_protein.pdb | |
| 7ZU2_DHT,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZU2_DHT_holo_aligned_predicted_protein.pdb,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZU2_DHT_holo_aligned_predicted_protein.pdb | |
| 7A9H_TPP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A9H_TPP_holo_aligned_predicted_protein.pdb,C=O|Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A9H_TPP_holo_aligned_predicted_protein.pdb | |
| 7DUA_HJ0,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DUA_HJ0_holo_aligned_predicted_protein.pdb,Cc1cc(NC(=O)c2cn(C3(C)CC3)c3ncnc(N)c23)n[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DUA_HJ0_holo_aligned_predicted_protein.pdb | |
| 7P5T_5YG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P5T_5YG_holo_aligned_predicted_protein.pdb,CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)[C@@H](C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N34)(N87)N56|COc1ccc(CNc2ccc(Cc3ccncc3)cc2)cc1|[Br-]|[Br-]|[Br-]|[K+]|[K+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P5T_5YG_holo_aligned_predicted_protein.pdb | |
| 7RNI_60I,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RNI_60I_holo_aligned_predicted_protein.pdb,CC(C)=CCOP(=O)(O)OP(=O)(O)O|CC=O|CC=O|Cc1nn(C)c(C)c1C(=O)N1CCN(Cc2nc3ccccc3n2CC(C)(C)C)CC1|[HH]|[Mg+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RNI_60I_holo_aligned_predicted_protein.pdb | |
| 7WCF_ACP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WCF_ACP_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WCF_ACP_holo_aligned_predicted_protein.pdb | |
| 6M73_FNR,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6M73_FNR_holo_aligned_predicted_protein.pdb,CC(=O)C(=O)O|C[C@@H](O)C(=O)O|Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2|OCCO|OCCO|OCCO|OCCOCCOCCO|[NH3+]C(CO)(CO)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6M73_FNR_holo_aligned_predicted_protein.pdb | |
| 6ZK5_IMH,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZK5_IMH_holo_aligned_predicted_protein.pdb,OCCO|OCCO|OCCOCCOCCO|OC[C@H]1N[C@@H](c2c[nH]c3c(O)ncnc23)[C@H](O)[C@@H]1O|[Ca+2]|[Ca+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZK5_IMH_holo_aligned_predicted_protein.pdb | |
| 8G6P_API,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8G6P_API_holo_aligned_predicted_protein.pdb,NC(CO)CCCCNC(O)O|N[C@H](CCC[C@H](N)C(=O)O)C(=O)O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Mg+2]|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8G6P_API_holo_aligned_predicted_protein.pdb | |
| 7VC5_9SF,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VC5_9SF_holo_aligned_predicted_protein.pdb,Cc1cc(N2CC[C@@](C#N)(C3(C)CC3)C2=O)cc(C(=O)NCc2cc(F)cc(-c3cnn(C)c3)c2)n1|O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O|O=S(=O)([O-])CC[NH+]1CCOCC1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Cl-]|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VC5_9SF_holo_aligned_predicted_protein.pdb | |
| 7ZZW_KKW,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZZW_KKW_holo_aligned_predicted_protein.pdb,O=C([C@H]1C[C@@H](c2cccc(Cl)c2)CN1)N1CCN(c2nccc3ccsc23)CC1|O=S(=O)([O-])CC[NH2+]C1CCCCC1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCOCCOCCO|OCCOCCOCCOCCO|[Ca+2]|[Ca+2]|[Ca+2]|[Na+]|[Na+]|[Na+]|[Zn+2]|[Zn+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZZW_KKW_holo_aligned_predicted_protein.pdb | |
| 7R6J_2I7,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R6J_2I7_holo_aligned_predicted_protein.pdb,CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|Cc1cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)cc(-c2ncccn2)c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCN(CCO)C(CO)(CO)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R6J_2I7_holo_aligned_predicted_protein.pdb | |
| 7NR8_UOE,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NR8_UOE_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|C[C@H](C(=O)N[C@H](CO)c1cccc(N2CCN(C)CC2)n1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|[HH],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NR8_UOE_holo_aligned_predicted_protein.pdb | |
| 8HO0_3ZI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8HO0_3ZI_holo_aligned_predicted_protein.pdb,CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5[C@@H](CCC(O)O)C(C)C6CC7C(CC)[C@H](C)C8CC1N2[Fe@SP3](N34)(N78)N65|O=C1N[C@@H](Cc2c[nH]c3c(F)cccc23)C(=O)N2CCC[C@@H]12|[Ca+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8HO0_3ZI_holo_aligned_predicted_protein.pdb | |
| 7XBV_APC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XBV_APC_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)C[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|O=P([O-])([O-])[O-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XBV_APC_holo_aligned_predicted_protein.pdb | |
| 7UXS_OJC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UXS_OJC_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](O[C@H]2[C@H]1O)[C@H](O)[C@@H]3O|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UXS_OJC_holo_aligned_predicted_protein.pdb | |
| 7WPW_F15,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WPW_F15_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCCC(=O)O|OCCOCCOCCOCCO|OCCOCCOCCOCCOCCOCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WPW_F15_holo_aligned_predicted_protein.pdb | |
| 8CSD_C5P,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8CSD_C5P_holo_aligned_predicted_protein.pdb,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1|OC[C@@H](O)[C@H]1O[C@@H](C(O)O)C[C@@H](O)[C@H]1O|OC[C@@H](O)[C@H]1O[C@@H](C(O)O)C[C@@H](O)[C@H]1O|[Cl-]|[Cl-]|[Na+]|[Na+]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8CSD_C5P_holo_aligned_predicted_protein.pdb | |
| 8AEM_LVF,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AEM_LVF_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|N#CCc1c[nH]c2ccc(Cl)cc12|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AEM_LVF_holo_aligned_predicted_protein.pdb | |
| 7Q25_8J9,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q25_8J9_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O|C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O|C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O|C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O|C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|OCCOCCOCCOCCO|OCCOCCOCCOCCO|OCCOCCOCCOCCOCCO|OCCOCCOCCOCCOCCOCCOCCO|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|[Cl-]|[Cl-]|[HH]|[HH]|[Mg+2]|[Mg+2]|[Zn+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q25_8J9_holo_aligned_predicted_protein.pdb | |
| 6ZPB_3D1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZPB_3D1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1|[Co+2]|[Co+2]|[Co+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZPB_3D1_holo_aligned_predicted_protein.pdb | |
| 7TSF_H4B,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TSF_H4B_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7[C@@H](CC)C(C)C8CC1N2[Fe@SP1](N34)(N65)N87|C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1|Cc1cc(N)nc(C#CCN2CCC(F)(F)CC2)c1|Cc1cc(N)nc(C#CCN2CCC(F)(F)CC2)c1|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TSF_H4B_holo_aligned_predicted_protein.pdb | |
| 7LJN_GTP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LJN_GTP_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LJN_GTP_holo_aligned_predicted_protein.pdb | |
| 7E4L_MDN,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7E4L_MDN_holo_aligned_predicted_protein.pdb,O=P(O)(O)CP(=O)(O)O|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7E4L_MDN_holo_aligned_predicted_protein.pdb | |
| 7N7B_T3F,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N7B_T3F_holo_aligned_predicted_protein.pdb,Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](C)[C@H](O)[C@H](N)[C@H]3O)O2)c(=O)[nH]c1=O|Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O|Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O|O=S(=O)([O-])CC[NH+]1CCOCC1|OCCO|OCCO|OCCO|OCCO|OCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N7B_T3F_holo_aligned_predicted_protein.pdb | |
| 7JHQ_VAJ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JHQ_VAJ_holo_aligned_predicted_protein.pdb,NC(CO)CCCCNC(O)O|NC(CO)CCCCNC(O)O|NC(CO)CCCCNC(O)O|NC(CO)CCCCNC(O)O|O=C(O)c1ccc(-c2cccc(C(=O)O)c2)cc1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|[Cl-]|[Cl-]|[Na+]|[Na+]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JHQ_VAJ_holo_aligned_predicted_protein.pdb | |
| 7WKL_CAQ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WKL_CAQ_holo_aligned_predicted_protein.pdb,O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|Oc1ccccc1O|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WKL_CAQ_holo_aligned_predicted_protein.pdb | |
| 8AP0_PRP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AP0_PRP_holo_aligned_predicted_protein.pdb,Nc1c(C(=O)O)n[nH]c1C(=O)O|O=P(O)(O)OC[C@H]1O[C@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O|OCC(O)CO|OCC(O)CO|[K+]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AP0_PRP_holo_aligned_predicted_protein.pdb | |
| 7V3S_5I9,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V3S_5I9_holo_aligned_predicted_protein.pdb,O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4c3Oc3ccccc3N4)c(F)c2)CC1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V3S_5I9_holo_aligned_predicted_protein.pdb | |
| 7XPO_UPG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XPO_UPG_holo_aligned_predicted_protein.pdb,C=O|N|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH]([O-])(O)OC[C@H]2O[C@@H]([NH3+])[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O|O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XPO_UPG_holo_aligned_predicted_protein.pdb | |
| 7KC5_BJZ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KC5_BJZ_holo_aligned_predicted_protein.pdb,CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KC5_BJZ_holo_aligned_predicted_protein.pdb | |
| 7NSW_HC4,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NSW_HC4_holo_aligned_predicted_protein.pdb,O=C(O)/C=C/c1ccc(O)cc1|OCCO|[Mg+2]|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NSW_HC4_holo_aligned_predicted_protein.pdb | |
| 7RWS_4UR,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RWS_4UR_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@@H]4[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]3[C@H]2O)O[C@H]4n2cnc3c(N)ncnc32)c(=O)[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RWS_4UR_holo_aligned_predicted_protein.pdb | |
| 7VBU_6I4,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VBU_6I4_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CS(C)=O|CS(C)=O|Cc1ccc2c(n1)[nH]c1c(C3CC3)cccc12|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VBU_6I4_holo_aligned_predicted_protein.pdb | |
| 7QTA_URI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QTA_URI_holo_aligned_predicted_protein.pdb,CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|C[C@H](O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1|OCCN(CCO)C(CO)(CO)CO|OCCN(CCO)C(CO)(CO)CO|[Na+]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QTA_URI_holo_aligned_predicted_protein.pdb | |
| 7WQQ_5Z6,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WQQ_5Z6_holo_aligned_predicted_protein.pdb,CC(C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WQQ_5Z6_holo_aligned_predicted_protein.pdb | |
| 8D5D_5DK,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D5D_5DK_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|Cc1ncc(COP(=O)(O)O)c(/C=N/[C@H](CCCNC(=N)N)C(=O)O)c1O|OCC(O)CO|OCC(O)CO|[Na+]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D5D_5DK_holo_aligned_predicted_protein.pdb | |
| 7Q27_8KC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q27_8KC_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O|OB(O)O|OB(O)O|OB(O)O|OB(O)O|OB(O)O|OCCO|OCCO|OCCO|OCCOCCOCCOCCOCCO|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|[Cl-]|[Cl-]|[Zn+2]|c1c[nH+]c[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q27_8KC_holo_aligned_predicted_protein.pdb | |
| 7ED2_A3P,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ED2_A3P_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ED2_A3P_holo_aligned_predicted_protein.pdb | |
| 6YT6_PKE,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YT6_PKE_holo_aligned_predicted_protein.pdb,CN(c1ncccc1CNc1ccnc(Nc2ccc3c(c2)CC(=O)N3)n1)S(C)(=O)=O|O=S(=O)([O-])[O-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YT6_PKE_holo_aligned_predicted_protein.pdb | |
| 7JG0_GAR,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JG0_GAR_holo_aligned_predicted_protein.pdb,NCC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1nc2sc(CCCCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JG0_GAR_holo_aligned_predicted_protein.pdb | |
| 8EYE_X4I,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EYE_X4I_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|O=C(CNc1cc(F)cc(F)c1)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EYE_X4I_holo_aligned_predicted_protein.pdb | |
| 7O1T_5X8,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7O1T_5X8_holo_aligned_predicted_protein.pdb,CC(=O)C(=O)O|C[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O|[C-]#N|[Fe+2]|[I-]|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7O1T_5X8_holo_aligned_predicted_protein.pdb | |
| 6Z4N_Q7B,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z4N_Q7B_holo_aligned_predicted_protein.pdb,CC1C(O)[C@@H](C)NC[C@H]1CO[PH](O)(O)O|CC1[C@H](CO[PH](O)(O)O)CN[C@@H](C)[C@@H]1O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|Cc1ccc(C[C@@]2(C(=O)O)C[C@H]2c2ccccc2)cc1|OCC(O)CO|OCC(O)CO|[Co+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z4N_Q7B_holo_aligned_predicted_protein.pdb | |
| 7WL4_JFU,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WL4_JFU_holo_aligned_predicted_protein.pdb,CCN1C(=O)c2cc(N3CCN(C)CC3)nc3c(NS(=O)(=O)c4ccc(F)cc4F)ccc1c23,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WL4_JFU_holo_aligned_predicted_protein.pdb | |
| 8SLG_G5A,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8SLG_G5A_holo_aligned_predicted_protein.pdb,NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Mg+2]|[Mg+2]|[Zn+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8SLG_G5A_holo_aligned_predicted_protein.pdb | |
| 7L7C_XQ1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L7C_XQ1_holo_aligned_predicted_protein.pdb,COc1cccc(-c2ccc3c(CC(=O)O)coc3c2)c1|[Cu+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L7C_XQ1_holo_aligned_predicted_protein.pdb | |
| 7NLV_UJE,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NLV_UJE_holo_aligned_predicted_protein.pdb,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@H]1CCNC1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NLV_UJE_holo_aligned_predicted_protein.pdb | |
| 7VYJ_CA0,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VYJ_CA0_holo_aligned_predicted_protein.pdb,NC(=O)OP(=O)(O)O|NC(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|[Fe+3]|[Fe+3],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VYJ_CA0_holo_aligned_predicted_protein.pdb | |
| 7PUV_84Z,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PUV_84Z_holo_aligned_predicted_protein.pdb,COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PUV_84Z_holo_aligned_predicted_protein.pdb | |
| 7RSV_7IQ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RSV_7IQ_holo_aligned_predicted_protein.pdb,C[C@@H]1COCCN1c1cc2n(n1)[C@@H]1CCC[C@@H]1NC2=O|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Na+]|[Na+]|[Na+]|[Na+]|[Na+],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RSV_7IQ_holo_aligned_predicted_protein.pdb | |
| 7QGP_DJ8,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QGP_DJ8_holo_aligned_predicted_protein.pdb,Cc1cc(Cl)ccc1CNC(=O)Nc1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1|OCCO|[Cl-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QGP_DJ8_holo_aligned_predicted_protein.pdb | |