id
stringlengths 8
8
| input_receptor
stringlengths 130
130
| input_ligand
stringlengths 17
18.3k
| input_template
stringlengths 130
130
|
|---|---|---|---|
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 |
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