id
stringlengths 8
8
| input_receptor
stringlengths 130
130
| input_ligand
stringlengths 17
18.3k
| input_template
stringlengths 130
130
|
|---|---|---|---|
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 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.