diff --git "a/input.json" "b/input.json" --- "a/input.json" +++ "b/input.json" @@ -11,7 +11,8 @@ { "ligand": { "ligand": "Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1", - "count": 0 + "count": 0, + "prot_ligand": "6ZPB_3D1" } } ] @@ -34,7 +35,8 @@ { "ligand": { "ligand": "COC(=O)c1ccccc1Cc1cn(C)nc1-c1cc(Cl)nc(N)n1", - "count": 0 + "count": 0, + "prot_ligand": "8CNH_V6U" } } ] @@ -58,7 +60,8 @@ { "ligand": { "ligand": "Cc1nccnc1-c1nn2c(=O)cc(-c3ccc(C4CCCCC4)cc3)[nH]c2c1C(=O)N1CC(CF)C1", - "count": 0 + "count": 0, + "prot_ligand": "7TYP_KUR" } } ] @@ -96,7 +99,8 @@ { "ligand": { "ligand": "Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1F", - "count": 0 + "count": 0, + "prot_ligand": "7K0V_VQP" } } ] @@ -113,7 +117,8 @@ { "ligand": { "ligand": "CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)ccnc3Cl)cc2F)c1=O", - "count": 0 + "count": 0, + "prot_ligand": "8DHG_T78" } } ] @@ -130,7 +135,8 @@ { "ligand": { "ligand": "O=C(O)c1ccc(C(=O)c2ccccc2)cc1", - "count": 0 + "count": 0, + "prot_ligand": "8D39_QDB" } } ] @@ -153,7 +159,8 @@ { "ligand": { "ligand": "N#C[C@@H](O)c1ccc(O)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7ZF0_DHR" } } ] @@ -170,7 +177,8 @@ { "ligand": { "ligand": "CC(=O)c1ccc(NC(=O)[C@H](C)S)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7ZOC_T8E" } } ] @@ -187,7 +195,8 @@ { "ligand": { "ligand": "CC(C)=CCC/C(C)=C/CC/C(C)=C(\\F)CO[P@@](=O)(O)OP(=O)(O)O", - "count": 0 + "count": 0, + "prot_ligand": "7XQZ_FPF" } } ] @@ -204,7 +213,8 @@ { "ligand": { "ligand": "CC(C)C[C@H](N)CO", - "count": 0 + "count": 0, + "prot_ligand": "7NU0_DCL" } } ] @@ -228,7 +238,8 @@ { "ligand": { "ligand": "COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1", - "count": 0 + "count": 0, + "prot_ligand": "7PUV_84Z" } } ] @@ -252,7 +263,8 @@ { "ligand": { "ligand": "CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7JUD_MMA" } } ] @@ -311,7 +323,8 @@ { "ligand": { "ligand": "O=S(=O)(NCc1ccc(S(=O)(=O)c2ccc(O)c(O)c2)cc1)c1ccc(O)c(O)c1", - "count": 0 + "count": 0, + "prot_ligand": "7FRX_O88" } } ] @@ -328,7 +341,8 @@ { "ligand": { "ligand": "O=S(=O)(O)CCCNC1CCCCC1", - "count": 0 + "count": 0, + "prot_ligand": "7TWC_CXS" } } ] @@ -351,7 +365,8 @@ { "ligand": { "ligand": "C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12", - "count": 0 + "count": 0, + "prot_ligand": "7RPZ_6IC" } } ] @@ -368,7 +383,8 @@ { "ligand": { "ligand": "Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7MGT_ZD4" } } ] @@ -392,7 +408,8 @@ { "ligand": { "ligand": "CS(=O)(=O)Nc1ccc(F)cc1C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "6ZC3_JOR" } } ] @@ -409,7 +426,8 @@ { "ligand": { "ligand": "CC(=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", - "count": 0 + "count": 0, + "prot_ligand": "7S45_ACO" } } ] @@ -426,7 +444,8 @@ { "ligand": { "ligand": "CCCCCCCCCCCCCCC(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7WPW_F15" } } ] @@ -443,7 +462,8 @@ { "ligand": { "ligand": "[H]/N=C1\\N/C(=N\\Nc2ccccc2)c2ccccc21", - "count": 0 + "count": 0, + "prot_ligand": "5SAK_ZRY" } } ] @@ -460,7 +480,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "6M73_FNR" } } ] @@ -484,7 +505,8 @@ { "ligand": { "ligand": "O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "6YSP_PAL" } } ] @@ -501,7 +523,8 @@ { "ligand": { "ligand": "O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "6X8D_ARA" } } ] @@ -518,7 +541,8 @@ { "ligand": { "ligand": "C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21", - "count": 0 + "count": 0, + "prot_ligand": "7MEU_MGP" } } ] @@ -535,7 +559,8 @@ { "ligand": { "ligand": "COc1cc2c(cc1OC)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2", - "count": 0 + "count": 0, + "prot_ligand": "7N4W_P4V" } } ] @@ -559,7 +584,8 @@ { "ligand": { "ligand": "Nc1ccc(C(=O)O[C@H]2c3ccccc3C[C@@H]2C(=O)O)c(O)c1", - "count": 0 + "count": 0, + "prot_ligand": "8ERS_WQO" } } ] @@ -583,7 +609,8 @@ { "ligand": { "ligand": "[H]/N=C(/N)NCCC[C@@H](/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "8D5D_5DK" } } ] @@ -607,7 +634,8 @@ { "ligand": { "ligand": "COc1cnc(C(=O)Nc2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1", - "count": 0 + "count": 0, + "prot_ligand": "7MYU_ZR7" } } ] @@ -624,7 +652,8 @@ { "ligand": { "ligand": "Cn1cc(-c2cc(NS(=O)(=O)CC(F)(F)F)c3ccn(C(C)(c4ccccn4)c4ccccn4)c3c2)cc(NC(=O)Nc2ccccc2F)c1=O", - "count": 0 + "count": 0, + "prot_ligand": "7RUI_7QZ" } } ] @@ -641,7 +670,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7NF0_BYN" } } ] @@ -658,7 +688,8 @@ { "ligand": { "ligand": "Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)OP(=O)(O)O)O1", - "count": 0 + "count": 0, + "prot_ligand": "7P4V_DAT" } } ] @@ -675,7 +706,8 @@ { "ligand": { "ligand": "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7MZS_GLA" } } ] @@ -692,7 +724,8 @@ { "ligand": { "ligand": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC", - "count": 0 + "count": 0, + "prot_ligand": "6XG5_TOP" } } ] @@ -716,7 +749,8 @@ { "ligand": { "ligand": "NS(=O)(=O)c1nccc(-c2ccc(CO)cc2)c1-c1nn[nH]n1", - "count": 0 + "count": 0, + "prot_ligand": "7UP3_NZ0" } } ] @@ -733,7 +767,8 @@ { "ligand": { "ligand": "O=C(O)COc1cc(F)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1", - "count": 0 + "count": 0, + "prot_ligand": "6XUM_30L" } } ] @@ -771,7 +806,8 @@ { "ligand": { "ligand": "Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1", - "count": 0 + "count": 0, + "prot_ligand": "7ODY_DGI" } } ] @@ -788,7 +824,8 @@ { "ligand": { "ligand": "Cc1cc(S(=O)(=O)Nc2ccc3c(c2)CN(C)C(=O)N3)ccc1F", - "count": 0 + "count": 0, + "prot_ligand": "7T3F_EM0" } } ] @@ -805,7 +842,8 @@ { "ligand": { "ligand": "Cc1ccc(NC(=O)[C@@H](S)CC(C)C)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7NLK_UHK" } } ] @@ -822,7 +860,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7TB0_UD1" } } ] @@ -874,7 +913,8 @@ { "ligand": { "ligand": "CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7P2I_MFU" } } ] @@ -891,7 +931,8 @@ { "ligand": { "ligand": "CC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7EN7_J79" } } ] @@ -908,7 +949,8 @@ { "ligand": { "ligand": "CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7YZU_DO7" } } ] @@ -925,7 +967,8 @@ { "ligand": { "ligand": "COc1ccc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CS)c2)cn1", - "count": 0 + "count": 0, + "prot_ligand": "8HFN_XGC" } } ] @@ -956,7 +999,8 @@ { "ligand": { "ligand": "CC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1", - "count": 0 + "count": 0, + "prot_ligand": "8FO5_Y4U" } } ] @@ -973,7 +1017,8 @@ { "ligand": { "ligand": "COCC(=O)n1ccc2c(Cl)cccc21", - "count": 0 + "count": 0, + "prot_ligand": "8BTI_RFO" } } ] @@ -990,7 +1035,8 @@ { "ligand": { "ligand": "CN(c1ncnc2[nH]ccc12)[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1", - "count": 0 + "count": 0, + "prot_ligand": "8FLV_ZB9" } } ] @@ -1007,7 +1053,8 @@ { "ligand": { "ligand": "O=C(N[C@@H](C(=O)O)c1ccccc1)c1cccc2c1-c1ccccc1C2=O", - "count": 0 + "count": 0, + "prot_ligand": "7OFF_VCB" } } ] @@ -1045,7 +1092,8 @@ { "ligand": { "ligand": "O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12", - "count": 0 + "count": 0, + "prot_ligand": "7NFB_GEN" } } ] @@ -1062,7 +1110,8 @@ { "ligand": { "ligand": "CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)CNCc1ccc(OC)cc1OC)c1cccs1", - "count": 0 + "count": 0, + "prot_ligand": "7U3J_L6U" } } ] @@ -1079,7 +1128,8 @@ { "ligand": { "ligand": "O=C(O)c1ccccc1", - "count": 0 + "count": 0, + "prot_ligand": "7BNH_BEZ" } } ] @@ -1096,7 +1146,8 @@ { "ligand": { "ligand": "Nc1nc(O)c2ncn([C@H]3O[C@H](CO[P@@](=O)(O)OP(O)(O)=S)[C@H](O)[C@@H]3O)c2n1", - "count": 0 + "count": 0, + "prot_ligand": "7D8Q_GZF" } } ] @@ -1113,7 +1164,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7T3E_SLB" } } ] @@ -1137,7 +1189,8 @@ { "ligand": { "ligand": "Cc1nn(C)c(C)c1C(=O)N1CCN(Cc2nc3ccccc3n2CC(C)(C)C)CC1", - "count": 0 + "count": 0, + "prot_ligand": "7RNI_60I" } } ] @@ -1154,7 +1207,8 @@ { "ligand": { "ligand": "O=C(O)Cc1c[nH]c2ccccc12", - "count": 0 + "count": 0, + "prot_ligand": "7KFO_IAC" } } ] @@ -1171,7 +1225,8 @@ { "ligand": { "ligand": "Cc1[nH]c(C(=O)Nc2nc3c(OCc4cccc(C(=O)O)c4)cc(C(=O)O)cc3s2)c(Cl)c1Cl", - "count": 0 + "count": 0, + "prot_ligand": "7P2W_4QR" } } ] @@ -1188,7 +1243,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7F8T_FAD" } } ] @@ -1211,7 +1267,8 @@ { "ligand": { "ligand": "C[C@H](C(=O)N[C@H](CO)c1cccc(N2CCN(C)CC2)n1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O", - "count": 0 + "count": 0, + "prot_ligand": "7NR8_UOE" } } ] @@ -1235,7 +1292,8 @@ { "ligand": { "ligand": "Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1", - "count": 0 + "count": 0, + "prot_ligand": "7A9H_TPP" } } ] @@ -1252,7 +1310,8 @@ { "ligand": { "ligand": "c1ccc(CC2NCCN2)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7Q2B_M6H" } } ] @@ -1269,7 +1328,8 @@ { "ligand": { "ligand": "C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2cccc3[nH]ncc23)n1", - "count": 0 + "count": 0, + "prot_ligand": "7LB3_XXS" } } ] @@ -1293,7 +1353,8 @@ { "ligand": { "ligand": "CCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F", - "count": 0 + "count": 0, + "prot_ligand": "7VWF_K55" } } ] @@ -1310,7 +1371,8 @@ { "ligand": { "ligand": "Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7T9O_GEI" } } ] @@ -1341,7 +1403,8 @@ { "ligand": { "ligand": "C#CCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "8G0V_YHT" } } ] @@ -1379,7 +1442,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7LJN_GTP" } } ] @@ -1417,7 +1481,8 @@ { "ligand": { "ligand": "Oc1cccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)c1", - "count": 0 + "count": 0, + "prot_ligand": "7SFO_98L" } } ] @@ -1448,7 +1513,8 @@ { "ligand": { "ligand": "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@H]1CCNC1", - "count": 0 + "count": 0, + "prot_ligand": "7NLV_UJE" } } ] @@ -1465,7 +1531,8 @@ { "ligand": { "ligand": "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", - "count": 0 + "count": 0, + "prot_ligand": "7OMJ_GCP" } } ] @@ -1482,7 +1549,8 @@ { "ligand": { "ligand": "CNc1cc(-c2ccc3[nH]ccc3c2)nc(S(C)(=O)=O)n1", - "count": 0 + "count": 0, + "prot_ligand": "7F5D_EUO" } } ] @@ -1505,7 +1573,8 @@ { "ligand": { "ligand": "Clc1nc(Cl)c2[nH]cnc2n1", - "count": 0 + "count": 0, + "prot_ligand": "7OP9_06K" } } ] @@ -1529,7 +1598,8 @@ { "ligand": { "ligand": "CC(C)n1ncc2cnc(Nc3cc([C@@H]4CCNC4)nc(N4CCC(F)(F)C4)n3)cc21", - "count": 0 + "count": 0, + "prot_ligand": "7R9N_F97" } } ] @@ -1546,7 +1616,8 @@ { "ligand": { "ligand": "Cc1ccc(Cl)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7V43_C4O" } } ] @@ -1563,7 +1634,8 @@ { "ligand": { "ligand": "CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7BJ6_TVK" } } ] @@ -1580,7 +1652,8 @@ { "ligand": { "ligand": "Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1", - "count": 0 + "count": 0, + "prot_ligand": "7OLI_8HG" } } ] @@ -1597,7 +1670,8 @@ { "ligand": { "ligand": "CNC(=O)CN(Cc1ccc(-n2cncn2)cc1)C(=O)CSc1ccccc1Cl", - "count": 0 + "count": 0, + "prot_ligand": "7OKC_VFE" } } ] @@ -1635,7 +1709,8 @@ { "ligand": { "ligand": "CCc1ccc(S(N)(=O)=O)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7BKA_4JC" } } ] @@ -1652,7 +1727,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7NF3_4LU" } } ] @@ -1669,7 +1745,8 @@ { "ligand": { "ligand": "CC(=O)c1cc(-c2cc(C(=O)NC3CC3)ccc2C)c2ncccn12", - "count": 0 + "count": 0, + "prot_ligand": "6Y7L_QMG" } } ] @@ -1686,7 +1763,8 @@ { "ligand": { "ligand": "CS(=O)(=O)N1CCN(c2ccc3nncn3n2)CC1", - "count": 0 + "count": 0, + "prot_ligand": "6YYO_Q1K" } } ] @@ -1710,7 +1788,8 @@ { "ligand": { "ligand": "OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7VKZ_NOJ" } } ] @@ -1727,7 +1806,8 @@ { "ligand": { "ligand": "NC(=O)C[C@@H](N)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7C8Q_DSG" } } ] @@ -1744,7 +1824,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7WUY_76N" } } ] @@ -1761,7 +1842,8 @@ { "ligand": { "ligand": "Cc1ccc(C)n1-c1ccc(O)cc1C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7KLX_WOV" } } ] @@ -1784,7 +1866,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7Q5I_I0F" } } ] @@ -1801,7 +1884,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7F51_BA7" } } ] @@ -2024,7 +2108,8 @@ { "ligand": { "ligand": "C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C", - "count": 0 + "count": 0, + "prot_ligand": "8F4J_PHO" } } ] @@ -2041,7 +2126,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7QPP_VDX" } } ] @@ -2058,7 +2144,8 @@ { "ligand": { "ligand": "C=C1C(=O)NCCN1C(=O)N1C(c2ccc(OC)cc2OC(C)C)=N[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1", - "count": 0 + "count": 0, + "prot_ligand": "8AEU_M0L" } } ] @@ -2075,7 +2162,8 @@ { "ligand": { "ligand": "CNCCCN1c2ccccc2CCc2ccccc21", - "count": 0 + "count": 0, + "prot_ligand": "7Q19_DSM" } } ] @@ -2099,7 +2187,8 @@ { "ligand": { "ligand": "CCCNc1nn2c(-c3ccc(O)cc3)cnc2s1", - "count": 0 + "count": 0, + "prot_ligand": "7OPG_06N" } } ] @@ -2116,7 +2205,8 @@ { "ligand": { "ligand": "CC(C)C[C@H](NC(=O)CN[P@@](=O)(O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "6YMS_OZH" } } ] @@ -2140,7 +2230,8 @@ { "ligand": { "ligand": "CC(C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1", - "count": 0 + "count": 0, + "prot_ligand": "7WQQ_5Z6" } } ] @@ -2157,7 +2248,8 @@ { "ligand": { "ligand": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7ELT_TYM" } } ] @@ -2188,7 +2280,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7MFP_Z7P" } } ] @@ -2205,7 +2298,8 @@ { "ligand": { "ligand": "Nc1nc(=S)c2ncn(C3CCCCC3)c2[nH]1", - "count": 0 + "count": 0, + "prot_ligand": "7NR6_UO8" } } ] @@ -2229,7 +2323,8 @@ { "ligand": { "ligand": "CNC(=S)c1cccnc1", - "count": 0 + "count": 0, + "prot_ligand": "7PJQ_OWH" } } ] @@ -2246,7 +2341,8 @@ { "ligand": { "ligand": "NS(=O)(=O)c1ccc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1", - "count": 0 + "count": 0, + "prot_ligand": "6ZR8_QOZ" } } ] @@ -2284,7 +2380,8 @@ { "ligand": { "ligand": "C[C@H]1CCN(CCOc2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)C1", - "count": 0 + "count": 0, + "prot_ligand": "7UJF_R3V" } } ] @@ -2301,7 +2398,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7UAW_MF6" } } ] @@ -2318,7 +2416,8 @@ { "ligand": { "ligand": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7RC3_SAH" } } ] @@ -2341,7 +2440,8 @@ { "ligand": { "ligand": "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1", - "count": 0 + "count": 0, + "prot_ligand": "6XCT_478" } } ] @@ -2358,7 +2458,8 @@ { "ligand": { "ligand": "O=C(O)/C=C/C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "8AJX_FUM" } } ] @@ -2375,7 +2476,8 @@ { "ligand": { "ligand": "Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1", - "count": 0 + "count": 0, + "prot_ligand": "8EAD_UY0" } } ] @@ -2392,7 +2494,8 @@ { "ligand": { "ligand": "O=C(O)CCC(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7ECR_SIN" } } ] @@ -2416,7 +2519,8 @@ { "ligand": { "ligand": "CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C", - "count": 0 + "count": 0, + "prot_ligand": "7UJ4_OQ4" } } ] @@ -2433,7 +2537,8 @@ { "ligand": { "ligand": "C[C@@H]1O[C@@H](NC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "8AIJ_M9I" } } ] @@ -2450,7 +2555,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7OMX_CNA" } } ] @@ -2474,7 +2580,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "6YJA_2BA" } } ] @@ -2491,7 +2598,8 @@ { "ligand": { "ligand": "Cn1ncc(Nc2ccc3c(c2)CNCC3)c(Cl)c1=O", - "count": 0 + "count": 0, + "prot_ligand": "7RWO_7WN" } } ] @@ -2515,7 +2623,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7ULC_56B" } } ] @@ -2539,7 +2648,8 @@ { "ligand": { "ligand": "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7QE4_NGA" } } ] @@ -2556,7 +2666,8 @@ { "ligand": { "ligand": "CN1CCN(c2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1", - "count": 0 + "count": 0, + "prot_ligand": "7LCU_XTA" } } ] @@ -2573,7 +2684,8 @@ { "ligand": { "ligand": "CCC(O)(C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3)CC", - "count": 0 + "count": 0, + "prot_ligand": "7ZHP_IQY" } } ] @@ -2590,7 +2702,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7EPV_FDA" } } ] @@ -2614,7 +2727,8 @@ { "ligand": { "ligand": "O=C(O)/C=C/c1ccc(O)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7NSW_HC4" } } ] @@ -2652,7 +2766,8 @@ { "ligand": { "ligand": "Cc1c[nH]c(=O)[nH]c1=O", - "count": 0 + "count": 0, + "prot_ligand": "7M31_TDR" } } ] @@ -2669,7 +2784,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7UTW_NAI" } } ] @@ -2686,7 +2802,8 @@ { "ligand": { "ligand": "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7BLG_GAL" } } ] @@ -2703,7 +2820,8 @@ { "ligand": { "ligand": "O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O", - "count": 0 + "count": 0, + "prot_ligand": "7NTG_F6R" } } ] @@ -2727,7 +2845,8 @@ { "ligand": { "ligand": "O=C([C@H]1C[C@@H](c2cccc(Cl)c2)CN1)N1CCN(c2nccc3ccsc23)CC1", - "count": 0 + "count": 0, + "prot_ligand": "7ZZW_KKW" } } ] @@ -2751,7 +2870,8 @@ { "ligand": { "ligand": "O=C(O)[C@@H]1CCCO1", - "count": 0 + "count": 0, + "prot_ligand": "8DKO_TFB" } } ] @@ -2768,7 +2888,8 @@ { "ligand": { "ligand": "Cc1ccc(-c2csc3ncnc(SCCC(=O)O)c23)cc1", - "count": 0 + "count": 0, + "prot_ligand": "6Z1C_7EY" } } ] @@ -2785,7 +2906,8 @@ { "ligand": { "ligand": "NC(=O)OP(=O)(O)O", - "count": 0 + "count": 0, + "prot_ligand": "8BPL_CP" } } ] @@ -2809,7 +2931,8 @@ { "ligand": { "ligand": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7FHA_ADX" } } ] @@ -2826,7 +2949,8 @@ { "ligand": { "ligand": "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7JNB_A2G" } } ] @@ -2843,7 +2967,8 @@ { "ligand": { "ligand": "NCc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cc1", - "count": 0 + "count": 0, + "prot_ligand": "6YDY_K73" } } ] @@ -2867,7 +2992,8 @@ { "ligand": { "ligand": "OC[C@H]1CNC[C@@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7LOU_IFM" } } ] @@ -2884,7 +3010,8 @@ { "ligand": { "ligand": "CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C", - "count": 0 + "count": 0, + "prot_ligand": "7AMC_73B" } } ] @@ -2901,7 +3028,8 @@ { "ligand": { "ligand": "CC1=[NH+][C@H]2[C@@H](O1)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O", - "count": 0 + "count": 0, + "prot_ligand": "6Z14_Q4Z" } } ] @@ -2918,7 +3046,8 @@ { "ligand": { "ligand": "CC1=C(CCO[P@](=O)(O)OP(=O)(O)O)SCN1Cc1cnc(C)nc1N", - "count": 0 + "count": 0, + "prot_ligand": "8CI0_8EL" } } ] @@ -2935,7 +3064,8 @@ { "ligand": { "ligand": "COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3cnn(C)c3)c1F)cn2C(C)=O", - "count": 0 + "count": 0, + "prot_ligand": "7XIJ_EJ3" } } ] @@ -2958,7 +3088,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "8DP2_UMA" } } ] @@ -2975,7 +3106,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7RWS_4UR" } } ] @@ -2992,7 +3124,8 @@ { "ligand": { "ligand": "CCO[P@](=O)(O)Cc1ccc(C)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7P85_5ZG" } } ] @@ -3016,7 +3149,8 @@ { "ligand": { "ligand": "CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7OFK_VCH" } } ] @@ -3040,7 +3174,8 @@ { "ligand": { "ligand": "CN1CCN(c2cc(=O)[nH]c3ccc(Nc4ccnc(Cl)c4C#N)cc23)CC1", - "count": 0 + "count": 0, + "prot_ligand": "7OKF_VH5" } } ] @@ -3076,7 +3211,8 @@ { "ligand": { "ligand": "N#CC[C@H](C1CCCC1)n1cc(-c2nc(Nc3ccc(C4CCNCC4)cc3)nc3[nH]ccc23)cn1", - "count": 0 + "count": 0, + "prot_ligand": "6VS3_R6V" } } ] @@ -3093,7 +3229,8 @@ { "ligand": { "ligand": "O=C(O)c1cccnc1", - "count": 0 + "count": 0, + "prot_ligand": "7Z1Q_NIO" } } ] @@ -3110,7 +3247,8 @@ { "ligand": { "ligand": "OC[C@H]1O[C@H](F)[C@H](O)[C@@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7DKT_GLF" } } ] @@ -3127,7 +3265,8 @@ { "ligand": { "ligand": "COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3[nH]ccc3n1)N(C(=O)CN(C)C)CC2", - "count": 0 + "count": 0, + "prot_ligand": "7BTT_F8R" } } ] @@ -3144,7 +3283,8 @@ { "ligand": { "ligand": "O=S(=O)(O)CCCN1CCOCC1", - "count": 0 + "count": 0, + "prot_ligand": "7DIN_MPO" } } ] @@ -3168,7 +3308,8 @@ { "ligand": { "ligand": "CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7Q25_8J9" } } ] @@ -3192,7 +3333,8 @@ { "ligand": { "ligand": "Nc1nc(O)c2[nH]nnc2n1", - "count": 0 + "count": 0, + "prot_ligand": "7C3U_AZG" } } ] @@ -3216,7 +3358,8 @@ { "ligand": { "ligand": "CC(=O)N[C@H]1CN2/C(=N/Cc3ccccc3)SC[C@@H]2[C@@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7OU8_1XI" } } ] @@ -3240,7 +3383,8 @@ { "ligand": { "ligand": "O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)cn1", - "count": 0 + "count": 0, + "prot_ligand": "7MS7_ZQ1" } } ] @@ -3257,7 +3401,8 @@ { "ligand": { "ligand": "COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc32)c1C", - "count": 0 + "count": 0, + "prot_ligand": "7S9H_7PP" } } ] @@ -3274,7 +3419,8 @@ { "ligand": { "ligand": "N[C@H](CCC(=O)O)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7UJ5_DGL" } } ] @@ -3298,7 +3444,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "6YR2_T1C" } } ] @@ -3315,7 +3462,8 @@ { "ligand": { "ligand": "C=C/C(=N\\Cc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7KB1_WBJ" } } ] @@ -3332,7 +3480,8 @@ { "ligand": { "ligand": "N#CCc1c[nH]c2ccc(Cl)cc12", - "count": 0 + "count": 0, + "prot_ligand": "8AEM_LVF" } } ] @@ -3349,7 +3498,8 @@ { "ligand": { "ligand": "O=C(Nc1cccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c1)c1cc(F)cc(F)c1", - "count": 0 + "count": 0, + "prot_ligand": "6W59_SZD" } } ] @@ -3373,7 +3523,8 @@ { "ligand": { "ligand": "CC(C)C(=O)Nc1ncc(C(=O)NCCN(Cc2ccccc2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)s1", - "count": 0 + "count": 0, + "prot_ligand": "7QHG_T3B" } } ] @@ -3397,7 +3548,8 @@ { "ligand": { "ligand": "N[C@@H](Cc1ccc(O)c(F)c1)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7KQU_YOF" } } ] @@ -3433,7 +3585,8 @@ { "ligand": { "ligand": "O=C(O)C1=C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1", - "count": 0 + "count": 0, + "prot_ligand": "7P1F_KFN" } } ] @@ -3457,7 +3610,8 @@ { "ligand": { "ligand": "CCOC(=O)/C(=N\\O)C(C)=O", - "count": 0 + "count": 0, + "prot_ligand": "8AUH_L9I" } } ] @@ -3487,7 +3641,8 @@ { "ligand": { "ligand": "O=[N+]([O-])c1ccc(O)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7RZL_NPO" } } ] @@ -3511,7 +3666,8 @@ { "ligand": { "ligand": "Cc1nn(C)c(C)c1CCOc1cc(F)ccc1-c1ccc2n[nH]c(CN(C)C)c2c1", - "count": 0 + "count": 0, + "prot_ligand": "6TW5_9M2" } } ] @@ -3528,7 +3684,8 @@ { "ligand": { "ligand": "Cc1ccc(Sc2cc(C(=O)N3Cc4ccccc4C3)ccc2O)cc1C", - "count": 0 + "count": 0, + "prot_ligand": "7LT0_ONJ" } } ] @@ -3545,7 +3702,8 @@ { "ligand": { "ligand": "Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2N2NC=CN2)c1", - "count": 0 + "count": 0, + "prot_ligand": "7R7R_AWJ" } } ] @@ -3562,7 +3720,8 @@ { "ligand": { "ligand": "CCc1nc(N)nc(N)c1OCCCOc1cccc(C[C@@H](C(=O)O)C(F)F)c1", - "count": 0 + "count": 0, + "prot_ligand": "7KM8_WPD" } } ] @@ -3579,7 +3738,8 @@ { "ligand": { "ligand": "OCC[C@H](O)CO", - "count": 0 + "count": 0, + "prot_ligand": "7OSO_0V1" } } ] @@ -3596,7 +3756,8 @@ { "ligand": { "ligand": "CCc1nc(N)nc(N)c1OCCCOc1cc(C)ccc1N1CC(C(=O)O)C1", - "count": 0 + "count": 0, + "prot_ligand": "5SD5_HWI" } } ] @@ -3613,7 +3774,8 @@ { "ligand": { "ligand": "O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO", - "count": 0 + "count": 0, + "prot_ligand": "7BCP_GCO" } } ] @@ -3630,7 +3792,8 @@ { "ligand": { "ligand": "NC(=S)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "6ZX3_QRZ" } } ] @@ -3647,7 +3810,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7PK0_BYC" } } ] @@ -3664,7 +3828,8 @@ { "ligand": { "ligand": "Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1", - "count": 0 + "count": 0, + "prot_ligand": "7ODX_DGP" } } ] @@ -3681,7 +3846,8 @@ { "ligand": { "ligand": "O=P(O)(O)OC[C@H]1O[C@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "8AP0_PRP" } } ] @@ -3705,7 +3871,8 @@ { "ligand": { "ligand": "CCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(c2)CNC(=O)CNC(=O)[C@H](NC(=N)N)CCCCNC1=O", - "count": 0 + "count": 0, + "prot_ligand": "7ZYS_KNR" } } ] @@ -3722,7 +3889,8 @@ { "ligand": { "ligand": "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](N)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O", - "count": 0 + "count": 0, + "prot_ligand": "7TXP_0FX" } } ] @@ -3745,7 +3913,8 @@ { "ligand": { "ligand": "CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cc(F)c(C5=CCN(C)CC5)c(F)c4)nc4[nH]ccc34)cn2)C1", - "count": 0 + "count": 0, + "prot_ligand": "7REE_4LY" } } ] @@ -3762,7 +3931,8 @@ { "ligand": { "ligand": "CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(N[C@@H]5CCNC5)c(C)n4)n3)cc12", - "count": 0 + "count": 0, + "prot_ligand": "6ZCY_QF8" } } ] @@ -3779,7 +3949,8 @@ { "ligand": { "ligand": "CCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1", - "count": 0 + "count": 0, + "prot_ligand": "7MRH_ZMJ" } } ] @@ -3796,7 +3967,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7D5C_GV6" } } ] @@ -3813,7 +3985,8 @@ { "ligand": { "ligand": "CNc1cnn(C)c(=O)c1Cl", - "count": 0 + "count": 0, + "prot_ligand": "6YQW_82I" } } ] @@ -3830,7 +4003,8 @@ { "ligand": { "ligand": "O=C(O)C1CCC1", - "count": 0 + "count": 0, + "prot_ligand": "7MWU_ZPM" } } ] @@ -3847,7 +4021,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7XFA_D9J" } } ] @@ -3864,7 +4039,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7C0U_FGO" } } ] @@ -3888,7 +4064,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "8EAB_VN2" } } ] @@ -3912,7 +4089,8 @@ { "ligand": { "ligand": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O", - "count": 0 + "count": 0, + "prot_ligand": "7TE8_P0T" } } ] @@ -3936,7 +4114,8 @@ { "ligand": { "ligand": "Cc1ccc(C[C@@]2(C(=O)O)C[C@H]2c2ccccc2)cc1", - "count": 0 + "count": 0, + "prot_ligand": "6Z4N_Q7B" } } ] @@ -3953,7 +4132,8 @@ { "ligand": { "ligand": "O=c1ccn([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", - "count": 0 + "count": 0, + "prot_ligand": "7RH8_UTP" } } ] @@ -3977,7 +4157,8 @@ { "ligand": { "ligand": "O=C(CNCCO)NCCO", - "count": 0 + "count": 0, + "prot_ligand": "7KZ9_XN7" } } ] @@ -4001,7 +4182,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7MSR_DCA" } } ] @@ -4018,7 +4200,8 @@ { "ligand": { "ligand": "COc1cccc(NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)nc4c3cnn4C)c2)c1", - "count": 0 + "count": 0, + "prot_ligand": "8BOM_QU6" } } ] @@ -4035,7 +4218,8 @@ { "ligand": { "ligand": "Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1", - "count": 0 + "count": 0, + "prot_ligand": "7W05_GMP" } } ] @@ -4052,7 +4236,8 @@ { "ligand": { "ligand": "O=C(O[C@H](Cn1ccnc1)c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1", - "count": 0 + "count": 0, + "prot_ligand": "7RKW_5TV" } } ] @@ -4069,7 +4254,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7SDD_4IP" } } ] @@ -4086,7 +4272,8 @@ { "ligand": { "ligand": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", - "count": 0 + "count": 0, + "prot_ligand": "7P4J_5JK" } } ] @@ -4110,7 +4297,8 @@ { "ligand": { "ligand": "O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1", - "count": 0 + "count": 0, + "prot_ligand": "7QTA_URI" } } ] @@ -4134,7 +4322,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7U0U_FK5" } } ] @@ -4151,7 +4340,8 @@ { "ligand": { "ligand": "O=C(c1ccco1)N1CCN([C@@H]2CC(=O)N(c3ccc(-c4ccc(F)cc4)cc3)C2)CC1", - "count": 0 + "count": 0, + "prot_ligand": "7PRM_81I" } } ] @@ -4168,7 +4358,8 @@ { "ligand": { "ligand": "Cc1c(C#Cc2ccc(CN3CCC(CO)CC3)cc2)cc(C(F)F)c2cn([C@@H](C(=O)Nc3nccs3)c3ncn4c3CCC43CC3)nc12", - "count": 0 + "count": 0, + "prot_ligand": "8A2D_KXY" } } ] @@ -4192,7 +4383,8 @@ { "ligand": { "ligand": "C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7TXK_LW8" } } ] @@ -4216,7 +4408,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7SCW_GSP" } } ] @@ -4233,7 +4426,8 @@ { "ligand": { "ligand": "O=C(O)C[C@H](O)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "8CGC_LMR" } } ] @@ -4257,7 +4451,8 @@ { "ligand": { "ligand": "COc1cc(C(=O)Nc2ccc(F)c([C@]3(CF)CC[C@@](C)(S(C)(=O)=O)C(N)=N3)c2)ncn1", - "count": 0 + "count": 0, + "prot_ligand": "7N4N_0BK" } } ] @@ -4274,7 +4469,8 @@ { "ligand": { "ligand": "CCS(C)(=O)=O", - "count": 0 + "count": 0, + "prot_ligand": "7A9E_R4W" } } ] @@ -4298,7 +4494,8 @@ { "ligand": { "ligand": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7B94_ANP" } } ] @@ -4348,7 +4545,8 @@ { "ligand": { "ligand": "NCCSc1nc(NCc2ccc(-n3cccn3)cc2)c2[nH]nc(C3CCC3)c2n1", - "count": 0 + "count": 0, + "prot_ligand": "7QHL_D5P" } } ] @@ -4365,7 +4563,8 @@ { "ligand": { "ligand": "Cc1[nH]c(C(=O)Nc2nc3c(N4CCOCC4)cc(C(=O)O)cc3s2)c(Cl)c1Cl", - "count": 0 + "count": 0, + "prot_ligand": "8BN6_R53" } } ] @@ -4388,7 +4587,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7ZXV_45D" } } ] @@ -4405,7 +4605,8 @@ { "ligand": { "ligand": "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](C(=O)O)[C@@H](O)[C@@H]1/N=C/c1c(COP(=O)(O)O)cnc(C)c1O", - "count": 0 + "count": 0, + "prot_ligand": "8E77_ULP" } } ] @@ -4429,7 +4630,8 @@ { "ligand": { "ligand": "Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](COP(=O)(O)O)O[C@H]1N2", - "count": 0 + "count": 0, + "prot_ligand": "7D6O_MTE" } } ] @@ -4453,7 +4655,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7XPO_UPG" } } ] @@ -4470,7 +4673,8 @@ { "ligand": { "ligand": "CCCCCCCCCC(=O)NCCCC(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7L5F_XNG" } } ] @@ -4501,7 +4705,8 @@ { "ligand": { "ligand": "CS(=O)(=O)c1ccc2nc(NC(=O)Cc3csc(-n4cccc4)n3)sc2c1", - "count": 0 + "count": 0, + "prot_ligand": "7L00_XCJ" } } ] @@ -4525,7 +4730,8 @@ { "ligand": { "ligand": "COC(=O)c1cc(S(N)(=O)=O)c(SC2CCCCC2)cc1Cl", - "count": 0 + "count": 0, + "prot_ligand": "7POM_7VZ" } } ] @@ -4549,7 +4755,8 @@ { "ligand": { "ligand": "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@@H]1CC(=O)[C@H](c2cc(CS)cc(CS)c2)C1=O", - "count": 0 + "count": 0, + "prot_ligand": "7ZXZ_K9R" } } ] @@ -4566,7 +4773,8 @@ { "ligand": { "ligand": "Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1", - "count": 0 + "count": 0, + "prot_ligand": "8EXL_799" } } ] @@ -4590,7 +4798,8 @@ { "ligand": { "ligand": "O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1", - "count": 0 + "count": 0, + "prot_ligand": "7TBU_S3P" } } ] @@ -4607,7 +4816,8 @@ { "ligand": { "ligand": "Nc1cccc2[nH]cnc12", - "count": 0 + "count": 0, + "prot_ligand": "7ORW_7WA" } } ] @@ -4631,7 +4841,8 @@ { "ligand": { "ligand": "Cc1cc(NC(=O)c2cn(C3(C)CC3)c3ncnc(N)c23)n[nH]1", - "count": 0 + "count": 0, + "prot_ligand": "7DUA_HJ0" } } ] @@ -4648,7 +4859,8 @@ { "ligand": { "ligand": "O=C1NCCN1C[C@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21", - "count": 0 + "count": 0, + "prot_ligand": "7V8Z_5YH" } } ] @@ -4672,7 +4884,8 @@ { "ligand": { "ligand": "C=C(Oc1cccc(C(=O)O)c1)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7AN5_RDH" } } ] @@ -4689,7 +4902,8 @@ { "ligand": { "ligand": "CCCCCCCCCCCCCCCCC", - "count": 0 + "count": 0, + "prot_ligand": "6YRV_PJ8" } } ] @@ -4713,7 +4927,8 @@ { "ligand": { "ligand": "Cc1ncc(COP(=O)(O)O)c(C[NH2+]c2conc2O)c1O", - "count": 0 + "count": 0, + "prot_ligand": "8B8H_OJQ" } } ] @@ -4730,7 +4945,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7N7H_CTP" } } ] @@ -4747,7 +4963,8 @@ { "ligand": { "ligand": "O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1", - "count": 0 + "count": 0, + "prot_ligand": "8FAV_4Y5" } } ] @@ -4789,7 +5006,8 @@ { "ligand": { "ligand": "N[C@@H]1CCN(Cc2cccc(-c3ccc4c(O)nccc4c3)c2)C1", - "count": 0 + "count": 0, + "prot_ligand": "7PIH_7QW" } } ] @@ -4806,7 +5024,8 @@ { "ligand": { "ligand": "CNC(=O)Cn1c(CCC(=O)O)nc2ccccc2c1=O", - "count": 0 + "count": 0, + "prot_ligand": "8G43_ZU6" } } ] @@ -4823,7 +5042,8 @@ { "ligand": { "ligand": "O=C(O)CCc1cnc[nH]1", - "count": 0 + "count": 0, + "prot_ligand": "6T88_MWQ" } } ] @@ -4861,7 +5081,8 @@ { "ligand": { "ligand": "C[C@H]1CN(C2COC2)CCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)c(C(F)(F)F)nc32)c(Cl)cn1", - "count": 0 + "count": 0, + "prot_ligand": "7T0U_E3I" } } ] @@ -4878,7 +5099,8 @@ { "ligand": { "ligand": "C=C(CC(=O)O)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7W06_ITN" } } ] @@ -4895,7 +5117,8 @@ { "ligand": { "ligand": "COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OC[C@H](O)[C@H](O)COc3cccc2c3)cc1OC", - "count": 0 + "count": 0, + "prot_ligand": "7BA0_T5H" } } ] @@ -4919,7 +5142,8 @@ { "ligand": { "ligand": "CCC[C@@H](CC(=O)C(=O)O)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7A1P_QW2" } } ] @@ -4936,7 +5160,8 @@ { "ligand": { "ligand": "CNC(=O)c1scc2c1OCCO2", - "count": 0 + "count": 0, + "prot_ligand": "5S8I_2LY" } } ] @@ -4953,7 +5178,8 @@ { "ligand": { "ligand": "CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7Q27_8KC" } } ] @@ -4970,7 +5196,8 @@ { "ligand": { "ligand": "Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1", - "count": 0 + "count": 0, + "prot_ligand": "7X9K_8OG" } } ] @@ -4987,7 +5214,8 @@ { "ligand": { "ligand": "CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C", - "count": 0 + "count": 0, + "prot_ligand": "7NB4_U6Q" } } ] @@ -5017,7 +5245,8 @@ { "ligand": { "ligand": "O=C1Nc2ccccc2/C1=C\\c1ccc(C(=O)O)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7QFM_AY3" } } ] @@ -5034,7 +5263,8 @@ { "ligand": { "ligand": "N[C@@H](CCC(=O)N[C@@H](C[S@](=O)O)C(=O)NCC(=O)O)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7D9L_GSF" } } ] @@ -5051,7 +5281,8 @@ { "ligand": { "ligand": "Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2", - "count": 0 + "count": 0, + "prot_ligand": "7TH4_FFO" } } ] @@ -5068,7 +5299,8 @@ { "ligand": { "ligand": "CNc1nc(NC)c2ncn(C)c2n1", - "count": 0 + "count": 0, + "prot_ligand": "7Z7F_IF3" } } ] @@ -5085,7 +5317,8 @@ { "ligand": { "ligand": "CC1CCN(c2ccnc(NCCc3ccccc3)n2)CC1", - "count": 0 + "count": 0, + "prot_ligand": "7K41_VUA" } } ] @@ -5102,7 +5335,8 @@ { "ligand": { "ligand": "O=C1N[C@@H](Cc2c[nH]c3c(F)cccc23)C(=O)N2CCC[C@@H]12", - "count": 0 + "count": 0, + "prot_ligand": "8HO0_3ZI" } } ] @@ -5119,7 +5353,8 @@ { "ligand": { "ligand": "CC(C)(C)C(=O)CSc1ncc2c(n1)-c1cccnc1CC2", - "count": 0 + "count": 0, + "prot_ligand": "7UMV_NUU" } } ] @@ -5136,7 +5371,8 @@ { "ligand": { "ligand": "Oc1ccccc1O", - "count": 0 + "count": 0, + "prot_ligand": "7WKL_CAQ" } } ] @@ -5160,7 +5396,8 @@ { "ligand": { "ligand": "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O[P@](=O)(O)OP(=O)(O)O)[C@H]2O)c(=O)[nH]1", - "count": 0 + "count": 0, + "prot_ligand": "8DZT_G4P" } } ] @@ -5190,7 +5427,8 @@ { "ligand": { "ligand": "CCC(=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", - "count": 0 + "count": 0, + "prot_ligand": "7D0P_1VU" } } ] @@ -5207,7 +5445,8 @@ { "ligand": { "ligand": "O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12", - "count": 0 + "count": 0, + "prot_ligand": "7USH_82V" } } ] @@ -5224,7 +5463,8 @@ { "ligand": { "ligand": "CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "6ZAE_ACV" } } ] @@ -5241,7 +5481,8 @@ { "ligand": { "ligand": "Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2F)c(=O)n1", - "count": 0 + "count": 0, + "prot_ligand": "8FV9_80J" } } ] @@ -5258,7 +5499,8 @@ { "ligand": { "ligand": "O=S1(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1", - "count": 0 + "count": 0, + "prot_ligand": "7P4C_5OV" } } ] @@ -5275,7 +5517,8 @@ { "ligand": { "ligand": "Cc1ncc(COP(=O)(O)O)c(C=O)c1O", - "count": 0 + "count": 0, + "prot_ligand": "7XG5_PLP" } } ] @@ -5292,7 +5535,8 @@ { "ligand": { "ligand": "O=C(CO)[C@@H](O)[C@H](O)COP(=O)(O)O", - "count": 0 + "count": 0, + "prot_ligand": "7UF2_5SP" } } ] @@ -5309,7 +5553,8 @@ { "ligand": { "ligand": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7ED2_A3P" } } ] @@ -5326,7 +5571,8 @@ { "ligand": { "ligand": "O=C(C1CCN(c2cncnc2-c2ccc(F)cc2)CC1)N1CC(F)C1", - "count": 0 + "count": 0, + "prot_ligand": "7N6F_0I1" } } ] @@ -5350,7 +5596,8 @@ { "ligand": { "ligand": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7KRU_ATP" } } ] @@ -5367,7 +5614,8 @@ { "ligand": { "ligand": "CCCCCCNc1ccc2ncc(C(=O)NC)c(Nc3ccccc3)c2c1", - "count": 0 + "count": 0, + "prot_ligand": "7N03_ZRP" } } ] @@ -5384,7 +5632,8 @@ { "ligand": { "ligand": "O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(OP(=O)(O)O)ncnc32)[C@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "6ZXQ_IMO" } } ] @@ -5408,7 +5657,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7UMW_NAD" } } ] @@ -5438,7 +5688,8 @@ { "ligand": { "ligand": "O=C(O)CN(CCO)CCO", - "count": 0 + "count": 0, + "prot_ligand": "7ZTL_BCN" } } ] @@ -5462,7 +5713,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7M6K_YRJ" } } ] @@ -5479,7 +5731,8 @@ { "ligand": { "ligand": "Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1", - "count": 0 + "count": 0, + "prot_ligand": "7O0N_CDP" } } ] @@ -5503,7 +5756,8 @@ { "ligand": { "ligand": "Cc1ncc(COP(=O)(O)O)c(C/N=C(\\CON)C(=O)O)c1O", - "count": 0 + "count": 0, + "prot_ligand": "8AIE_M7L" } } ] @@ -5520,7 +5774,8 @@ { "ligand": { "ligand": "Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N", - "count": 0 + "count": 0, + "prot_ligand": "6XBO_5MC" } } ] @@ -5557,7 +5812,8 @@ { "ligand": { "ligand": "CS(=O)(=O)Nc1ccc(C(=O)O)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7FT9_4MB" } } ] @@ -5574,7 +5830,8 @@ { "ligand": { "ligand": "COc1ccc(/C=C2/C(=O)Nc3ccccc3C(=O)N2C)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7OLT_58J" } } ] @@ -5591,7 +5848,8 @@ { "ligand": { "ligand": "Cn1ccc2c(ccn2CC(=O)Nc2ccncc2Cl)c1=O", - "count": 0 + "count": 0, + "prot_ligand": "7LZQ_YJV" } } ] @@ -5615,7 +5873,8 @@ { "ligand": { "ligand": "CC(C)N1CCC(C)(C)c2cc(-c3ccc(/C=C/C(=O)O)cc3)ccc21", - "count": 0 + "count": 0, + "prot_ligand": "7AA0_R6B" } } ] @@ -5639,7 +5898,8 @@ { "ligand": { "ligand": "CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7ZDY_6MJ" } } ] @@ -5656,7 +5916,8 @@ { "ligand": { "ligand": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O", - "count": 0 + "count": 0, + "prot_ligand": "7CL8_TES" } } ] @@ -5673,7 +5934,8 @@ { "ligand": { "ligand": "CN(C)c1nc(=O)n(-c2cccnc2)c2cc(Cl)ccc12", - "count": 0 + "count": 0, + "prot_ligand": "7BHX_TO5" } } ] @@ -5697,7 +5959,8 @@ { "ligand": { "ligand": "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7NUT_GLP" } } ] @@ -5714,7 +5977,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7ES1_UDP" } } ] @@ -5738,7 +6002,8 @@ { "ligand": { "ligand": "O=P(O)(O)Oc1ccccc1", - "count": 0 + "count": 0, + "prot_ligand": "7MOI_HPS" } } ] @@ -5755,7 +6020,8 @@ { "ligand": { "ligand": "O=C(CO)Nc1ccc(CC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7UEY_N0R" } } ] @@ -5772,7 +6038,8 @@ { "ligand": { "ligand": "COc1ccc(CNc2ccc(Cc3ccncc3)cc2)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7P5T_5YG" } } ] @@ -5796,7 +6063,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7R3D_APR" } } ] @@ -5813,7 +6081,8 @@ { "ligand": { "ligand": "O=C(N[C@@H]1C[C@H]1c1ccccc1)c1cc(Cl)cc(COc2cnc3[nH]ccc3c2)c1", - "count": 0 + "count": 0, + "prot_ligand": "5SB2_1K2" } } ] @@ -5830,7 +6099,8 @@ { "ligand": { "ligand": "NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nnn[nH]1", - "count": 0 + "count": 0, + "prot_ligand": "7UYB_OK0" } } ] @@ -5847,7 +6117,8 @@ { "ligand": { "ligand": "O=[N+]([O-])c1ccc(O)c(O)c1", - "count": 0 + "count": 0, + "prot_ligand": "7JMV_4NC" } } ] @@ -5864,7 +6135,8 @@ { "ligand": { "ligand": "CCCCCCc1nc(N)nc(N)c1-c1ccccc1", - "count": 0 + "count": 0, + "prot_ligand": "7XI7_4RI" } } ] @@ -5881,7 +6153,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7MMH_ZJY" } } ] @@ -5905,7 +6178,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7UY4_SMI" } } ] @@ -5922,7 +6196,8 @@ { "ligand": { "ligand": "O=C(O)C[C@@H]1CC(=O)N(O)C1=O", - "count": 0 + "count": 0, + "prot_ligand": "7UQ3_O2U" } } ] @@ -5946,7 +6221,8 @@ { "ligand": { "ligand": "O=C(O)C[NH2+]CP(=O)(O)O", - "count": 0 + "count": 0, + "prot_ligand": "7TM6_GPJ" } } ] @@ -5963,7 +6239,8 @@ { "ligand": { "ligand": "CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3", - "count": 0 + "count": 0, + "prot_ligand": "7JXX_VP7" } } ] @@ -5980,7 +6257,8 @@ { "ligand": { "ligand": "O=C(Nc1cccc2ccccc12)c1cccnc1", - "count": 0 + "count": 0, + "prot_ligand": "7SGV_L30" } } ] @@ -5997,7 +6275,8 @@ { "ligand": { "ligand": "O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12", - "count": 0 + "count": 0, + "prot_ligand": "6ZK5_IMH" } } ] @@ -6021,7 +6300,8 @@ { "ligand": { "ligand": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7ROR_69X" } } ] @@ -6045,7 +6325,8 @@ { "ligand": { "ligand": "NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1F)c1ccc(F)c(Cl)c1", - "count": 0 + "count": 0, + "prot_ligand": "8F8E_XJI" } } ] @@ -6062,7 +6343,8 @@ { "ligand": { "ligand": "O=C(O)[C@H]1[C@H]2CC[C@H](CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F", - "count": 0 + "count": 0, + "prot_ligand": "7AS1_21G" } } ] @@ -6086,7 +6368,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7UXS_OJC" } } ] @@ -6103,7 +6386,8 @@ { "ligand": { "ligand": "CC(=O)N[C@H]1[C@H](OCCc2ccc3occc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "8GFD_ZHR" } } ] @@ -6120,7 +6404,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7ROU_66I" } } ] @@ -6144,7 +6429,8 @@ { "ligand": { "ligand": "O=P(O)(O)OCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7L03_F9F" } } ] @@ -6161,7 +6447,8 @@ { "ligand": { "ligand": "C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7TOM_5AD" } } ] @@ -6192,7 +6479,8 @@ { "ligand": { "ligand": "Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O", - "count": 0 + "count": 0, + "prot_ligand": "7NML_I7B" } } ] @@ -6209,7 +6497,8 @@ { "ligand": { "ligand": "C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)cc(C2([S@](C)(=N)=O)CC2)n1", - "count": 0 + "count": 0, + "prot_ligand": "7T2I_E9F" } } ] @@ -6226,7 +6515,8 @@ { "ligand": { "ligand": "Cc1nc2c3cc(-c4ccc(NS(=O)(=O)c5ncc[nH]5)cc4C)c(Cl)cc3[nH]c(=O)n2n1", - "count": 0 + "count": 0, + "prot_ligand": "7M41_YQG" } } ] @@ -6250,7 +6540,8 @@ { "ligand": { "ligand": "C[C@@](O)(CCOP(=O)(O)O)CC(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7CNS_PMV" } } ] @@ -6267,7 +6558,8 @@ { "ligand": { "ligand": "Fc1cccc2ccccc12", - "count": 0 + "count": 0, + "prot_ligand": "7LOE_Y84" } } ] @@ -6305,7 +6597,8 @@ { "ligand": { "ligand": "NCCCNCCCN", - "count": 0 + "count": 0, + "prot_ligand": "7XJN_NSD" } } ] @@ -6322,7 +6615,8 @@ { "ligand": { "ligand": "C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O", - "count": 0 + "count": 0, + "prot_ligand": "7MY1_IPE" } } ] @@ -6339,7 +6633,8 @@ { "ligand": { "ligand": "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7WJB_BGC" } } ] @@ -6356,7 +6651,8 @@ { "ligand": { "ligand": "CN(/N=C/c1ccccc1C(=O)O)c1nc(-c2ccccc2Cl)cs1", - "count": 0 + "count": 0, + "prot_ligand": "6M2B_EZO" } } ] @@ -6380,7 +6676,8 @@ { "ligand": { "ligand": "O=C(O)c1ccc(O)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7CUO_PHB" } } ] @@ -6404,7 +6701,8 @@ { "ligand": { "ligand": "CCn1cc(-c2cc(Cn3ccnc3C)cc3c2CCN([C@H](c2cc(C)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1", - "count": 0 + "count": 0, + "prot_ligand": "7UAS_MBU" } } ] @@ -6428,7 +6726,8 @@ { "ligand": { "ligand": "Cn1cc(Nc2ncc(C3=CCC[C@@H](NC(=O)c4ccccc4)C3)nc2C(N)=O)cn1", - "count": 0 + "count": 0, + "prot_ligand": "7SIU_9ID" } } ] @@ -6445,7 +6744,8 @@ { "ligand": { "ligand": "Cc1cc(Cl)ccc1CNC(=O)Nc1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1", - "count": 0 + "count": 0, + "prot_ligand": "7QGP_DJ8" } } ] @@ -6462,7 +6762,8 @@ { "ligand": { "ligand": "O=C(CNc1cc(F)cc(F)c1)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1", - "count": 0 + "count": 0, + "prot_ligand": "8EYE_X4I" } } ] @@ -6486,7 +6787,8 @@ { "ligand": { "ligand": "Cc1ccccc1Oc1cc(-n2c(=O)cc(S(=O)(=O)c3ccccc3)[nH]c2=O)c(F)cc1C#N", - "count": 0 + "count": 0, + "prot_ligand": "7NXO_UU8" } } ] @@ -6503,7 +6805,8 @@ { "ligand": { "ligand": "CCCCCCCCCc1cc(O)cc(O)c1C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7W6F_8I6" } } ] @@ -6601,7 +6904,8 @@ { "ligand": { "ligand": "C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCCS)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7B2C_TP7" } } ] @@ -6624,7 +6928,8 @@ { "ligand": { "ligand": "O=C(O)c1ccc(-c2cccc(C(=O)O)c2)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7JHQ_VAJ" } } ] @@ -6641,7 +6946,8 @@ { "ligand": { "ligand": "O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)ccc12", - "count": 0 + "count": 0, + "prot_ligand": "7C6P_SQH" } } ] @@ -6658,7 +6964,8 @@ { "ligand": { "ligand": "CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7WY1_D0L" } } ] @@ -6682,7 +6989,8 @@ { "ligand": { "ligand": "N[C@@H](CC[C@H](O)[C@@H](N)COS(=O)(=O)O)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7WUX_6OI" } } ] @@ -6699,7 +7007,8 @@ { "ligand": { "ligand": "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7WDT_NGS" } } ] @@ -6723,7 +7032,8 @@ { "ligand": { "ligand": "CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7OZ9_NGK" } } ] @@ -6760,7 +7070,8 @@ { "ligand": { "ligand": "NS(=O)(=O)c1ccc(Cl)s1", - "count": 0 + "count": 0, + "prot_ligand": "6YQV_8K2" } } ] @@ -6777,7 +7088,8 @@ { "ligand": { "ligand": "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-]", - "count": 0 + "count": 0, + "prot_ligand": "7RH3_59O" } } ] @@ -6801,7 +7113,8 @@ { "ligand": { "ligand": "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", - "count": 0 + "count": 0, + "prot_ligand": "7TSF_H4B" } } ] @@ -6818,7 +7131,8 @@ { "ligand": { "ligand": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7PL1_SFG" } } ] @@ -6835,7 +7149,8 @@ { "ligand": { "ligand": "Oc1c(F)ccc(Cl)c1F", - "count": 0 + "count": 0, + "prot_ligand": "6ZT2_QPK" } } ] @@ -6852,7 +7167,8 @@ { "ligand": { "ligand": "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", - "count": 0 + "count": 0, + "prot_ligand": "7PGX_FMN" } } ] @@ -6869,7 +7185,8 @@ { "ligand": { "ligand": "O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cn[nH]c2)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7NP6_UK8" } } ] @@ -6893,7 +7210,8 @@ { "ligand": { "ligand": "C=C(/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7LEV_0JO" } } ] @@ -6924,7 +7242,8 @@ { "ligand": { "ligand": "NC(=O)c1cccc(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", - "count": 0 + "count": 0, + "prot_ligand": "7SNE_9XR" } } ] @@ -6941,7 +7260,8 @@ { "ligand": { "ligand": "CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1", - "count": 0 + "count": 0, + "prot_ligand": "8AAU_LH0" } } ] @@ -6958,7 +7278,8 @@ { "ligand": { "ligand": "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C", - "count": 0 + "count": 0, + "prot_ligand": "7QF4_RBF" } } ] @@ -6982,7 +7303,8 @@ { "ligand": { "ligand": "CSCCC/N=C/c1c(COP(=O)(O)O)cnc(C)c1O", - "count": 0 + "count": 0, + "prot_ligand": "7CIJ_G0C" } } ] @@ -6999,7 +7321,8 @@ { "ligand": { "ligand": "Oc1ccc2c(c1)sc1nncn12", - "count": 0 + "count": 0, + "prot_ligand": "7R59_I5F" } } ] @@ -7016,7 +7339,8 @@ { "ligand": { "ligand": "[O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CC1CC1)n1cc(-c2cncs2)cn1", - "count": 0 + "count": 0, + "prot_ligand": "7V14_ORU" } } ] @@ -7033,7 +7357,8 @@ { "ligand": { "ligand": "O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cccnc2)CCN1c1ccc(Cl)c(Cl)c1", - "count": 0 + "count": 0, + "prot_ligand": "8ACL_LQL" } } ] @@ -7050,7 +7375,8 @@ { "ligand": { "ligand": "NC(=O)c1cccnc1", - "count": 0 + "count": 0, + "prot_ligand": "8DSC_NCA" } } ] @@ -7067,7 +7393,8 @@ { "ligand": { "ligand": "Cc1cnc2c(N)c(C(=O)NCCc3ccc([C@@H]4C[C@H]5CC[C@@H](C4)N5)cc3)sc2n1", - "count": 0 + "count": 0, + "prot_ligand": "7TUO_KL9" } } ] @@ -7084,7 +7411,8 @@ { "ligand": { "ligand": "N#Cc1cncnc1N", - "count": 0 + "count": 0, + "prot_ligand": "6Z0R_Q4H" } } ] @@ -7101,7 +7429,8 @@ { "ligand": { "ligand": "CC(C)(O)[C@H]1CC[C@H](NC(=O)c2ccc3nc(-c4ccccc4)cn3c2)CC1", - "count": 0 + "count": 0, + "prot_ligand": "7JR8_VH7" } } ] @@ -7118,7 +7447,8 @@ { "ligand": { "ligand": "Cc1ccc2c(n1)[nH]c1c(C3CC3)cccc12", - "count": 0 + "count": 0, + "prot_ligand": "7VBU_6I4" } } ] @@ -7135,7 +7465,8 @@ { "ligand": { "ligand": "Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1", - "count": 0 + "count": 0, + "prot_ligand": "7PA4_C" } } ] @@ -7152,7 +7483,8 @@ { "ligand": { "ligand": "O=C(O)c1ccccc1Nc1cc(Cl)cc(Cl)c1", - "count": 0 + "count": 0, + "prot_ligand": "8DW5_FQ7" } } ] @@ -7175,7 +7507,8 @@ { "ligand": { "ligand": "O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7CTM_BDP" } } ] @@ -7199,7 +7532,8 @@ { "ligand": { "ligand": "O=C(O)COP(=O)(O)O", - "count": 0 + "count": 0, + "prot_ligand": "7THI_PGA" } } ] @@ -7216,7 +7550,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7MGY_ZD1" } } ] @@ -7247,7 +7582,8 @@ { "ligand": { "ligand": "O=C(O)CNC(=O)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7ZCC_OGA" } } ] @@ -7278,7 +7614,8 @@ { "ligand": { "ligand": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "8C3N_ADP" } } ] @@ -7295,7 +7632,8 @@ { "ligand": { "ligand": "CN(C)Cc1[nH]nc2ccc(-c3ccc(F)cc3OCCc3cccnc3)cc12", - "count": 0 + "count": 0, + "prot_ligand": "6TW7_NZB" } } ] @@ -7319,7 +7657,8 @@ { "ligand": { "ligand": "Cc1n[nH]c2c1[C@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2", - "count": 0 + "count": 0, + "prot_ligand": "7X5N_5M5" } } ] @@ -7336,7 +7675,8 @@ { "ligand": { "ligand": "CNC(=O)CN(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(OC)c(C)c1", - "count": 0 + "count": 0, + "prot_ligand": "7OEO_V9Z" } } ] @@ -7353,7 +7693,8 @@ { "ligand": { "ligand": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7O1T_5X8" } } ] @@ -7377,7 +7718,8 @@ { "ligand": { "ligand": "O=C(O)c1ccnc(C(=O)O)c1F", - "count": 0 + "count": 0, + "prot_ligand": "7BMI_U4B" } } ] @@ -7394,7 +7736,8 @@ { "ligand": { "ligand": "CCCC[C@H](CC)CO", - "count": 0 + "count": 0, + "prot_ligand": "8H0M_2EH" } } ] @@ -7418,7 +7761,8 @@ { "ligand": { "ligand": "Cn1c(CO[C@@H]2C=CO[C@H](CO)[C@@H]2O)nc2ccc(C(=O)O)cc21", - "count": 0 + "count": 0, + "prot_ligand": "7P1M_4IU" } } ] @@ -7435,7 +7779,8 @@ { "ligand": { "ligand": "C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12", - "count": 0 + "count": 0, + "prot_ligand": "7ZU2_DHT" } } ] @@ -7452,7 +7797,8 @@ { "ligand": { "ligand": "CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12", - "count": 0 + "count": 0, + "prot_ligand": "7L6D_BMF" } } ] @@ -7469,7 +7815,8 @@ { "ligand": { "ligand": "CCOP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(C[C@@H](C)CC)S(=O)(=O)c2ccc(N)cc2)cc1)OCC", - "count": 0 + "count": 0, + "prot_ligand": "7MAE_XUS" } } ] @@ -7486,7 +7833,8 @@ { "ligand": { "ligand": "O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O", - "count": 0 + "count": 0, + "prot_ligand": "7VC5_9SF" } } ] @@ -7509,7 +7857,8 @@ { "ligand": { "ligand": "N[C@H](CCC[C@H](N)C(=O)O)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "8G6P_API" } } ] @@ -7526,7 +7875,8 @@ { "ligand": { "ligand": "CN(C)CCCOc1ccc(-c2cc(NCCCn3cccn3)nc(S(C)(=O)=O)n2)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7BLA_WCS" } } ] @@ -7557,7 +7907,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "6Z2C_Q5E" } } ] @@ -7581,7 +7932,8 @@ { "ligand": { "ligand": "Cc1cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)cc(-c2ncccn2)c1", - "count": 0 + "count": 0, + "prot_ligand": "7R6J_2I7" } } ] @@ -7598,7 +7950,8 @@ { "ligand": { "ligand": "Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1", - "count": 0 + "count": 0, + "prot_ligand": "7B0E_C2E" } } ] @@ -7629,7 +7982,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "6XHT_V2V" } } ] @@ -7653,7 +8007,8 @@ { "ligand": { "ligand": "Cc1cn(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)c(C)n1", - "count": 0 + "count": 0, + "prot_ligand": "7T1D_E7K" } } ] @@ -7696,7 +8051,8 @@ { "ligand": { "ligand": "O=C(O)[C@@](O)(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O", - "count": 0 + "count": 0, + "prot_ligand": "7QSW_CAP" } } ] @@ -7713,7 +8069,8 @@ { "ligand": { "ligand": "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](C)[C@@H](N)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7L81_UD4" } } ] @@ -7737,7 +8094,8 @@ { "ligand": { "ligand": "CN1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2)CC1", - "count": 0 + "count": 0, + "prot_ligand": "7KP6_WTP" } } ] @@ -7754,7 +8112,8 @@ { "ligand": { "ligand": "CC1CCN(C(=O)Nc2ccc(O)cc2)CC1", - "count": 0 + "count": 0, + "prot_ligand": "7NGW_UAW" } } ] @@ -7771,7 +8130,8 @@ { "ligand": { "ligand": "C[C@@H]1O[C@H](NC(=O)c2ccc(-c3cccc(CN)c3)o2)[C@@H](O)[C@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "8BRO_R7E" } } ] @@ -7795,7 +8155,8 @@ { "ligand": { "ligand": "Cc1cc(C)c(N)cn1", - "count": 0 + "count": 0, + "prot_ligand": "7FB7_8NF" } } ] @@ -7812,7 +8173,8 @@ { "ligand": { "ligand": "COc1cc2c(NC3CCN(C(C)C)CC3)nc(NCCN(C)C)nc2cc1OCCCN1Cc2ccccc2C1", - "count": 0 + "count": 0, + "prot_ligand": "7OCB_V88" } } ] @@ -7829,7 +8191,8 @@ { "ligand": { "ligand": "NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl", - "count": 0 + "count": 0, + "prot_ligand": "7ZL5_IWE" } } ] @@ -7846,7 +8209,8 @@ { "ligand": { "ligand": "COc1cccc(-c2ccc3c(CC(=O)O)coc3c2)c1", - "count": 0 + "count": 0, + "prot_ligand": "7L7C_XQ1" } } ] @@ -7870,7 +8234,8 @@ { "ligand": { "ligand": "CCn1c(=O)cc(C)c2cc(CNS(=O)(=O)c3ccccc3)ccc21", - "count": 0 + "count": 0, + "prot_ligand": "8AY3_OE3" } } ] @@ -7901,7 +8266,8 @@ { "ligand": { "ligand": "CNCc1cccc(-c2cc(C)cc(N)n2)c1", - "count": 0 + "count": 0, + "prot_ligand": "7TS6_KMI" } } ] @@ -7918,7 +8284,8 @@ { "ligand": { "ligand": "O=S(=O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7OZC_G6S" } } ] @@ -7942,7 +8309,8 @@ { "ligand": { "ligand": "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "8C5M_MTA" } } ] @@ -7959,7 +8327,8 @@ { "ligand": { "ligand": "Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C", - "count": 0 + "count": 0, + "prot_ligand": "8A1H_DLZ" } } ] @@ -7976,7 +8345,8 @@ { "ligand": { "ligand": "CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(OCc3ccccc3)cc2)C1", - "count": 0 + "count": 0, + "prot_ligand": "7CD9_FVR" } } ] @@ -7993,7 +8363,8 @@ { "ligand": { "ligand": "OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "6Z5Z_BDF" } } ] @@ -8017,7 +8388,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7PT3_3KK" } } ] @@ -8034,7 +8406,8 @@ { "ligand": { "ligand": "COc1cc(C=O)ccc1O", - "count": 0 + "count": 0, + "prot_ligand": "6XM9_V55" } } ] @@ -8051,7 +8424,8 @@ { "ligand": { "ligand": "C=CC1=C(C)/C(=C/c2[nH]c(/C=C3\\N=C(/C=C4\\NC(=O)C(C)=C4C=C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O", - "count": 0 + "count": 0, + "prot_ligand": "7E2S_BLA" } } ] @@ -8082,7 +8456,8 @@ { "ligand": { "ligand": "CCN1C(=O)c2cc(N3CCN(C)CC3)nc3c(NS(=O)(=O)c4ccc(F)cc4F)ccc1c23", - "count": 0 + "count": 0, + "prot_ligand": "7WL4_JFU" } } ] @@ -8099,7 +8474,8 @@ { "ligand": { "ligand": "CC(C)c1noc2ncc(C(=O)N[C@H](C)c3cccc(S(N)(=O)=O)c3)cc12", - "count": 0 + "count": 0, + "prot_ligand": "7AVI_S2Q" } } ] @@ -8123,7 +8499,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "7N7B_T3F" } } ] @@ -8140,7 +8517,8 @@ { "ligand": { "ligand": "O=C1CC(c2ccccc2)=Nc2c(-c3ccccc3)c(C(F)(F)F)nn21", - "count": 0 + "count": 0, + "prot_ligand": "8EX2_Q2Q" } } ] @@ -8164,7 +8542,8 @@ { "ligand": { "ligand": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@](=O)(O)OP(=O)(O)O", - "count": 0 + "count": 0, + "prot_ligand": "7T0D_FPP" } } ] @@ -8200,7 +8579,8 @@ { "ligand": { "ligand": "Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1", - "count": 0 + "count": 0, + "prot_ligand": "8CSD_C5P" } } ] @@ -8224,7 +8604,8 @@ { "ligand": { "ligand": "Cc1cccc2c(-c3ccccc3Cl)c(C(=O)O)[nH]c12", - "count": 0 + "count": 0, + "prot_ligand": "7AFX_R9K" } } ] @@ -8241,7 +8622,8 @@ { "ligand": { "ligand": "Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7VB8_STL" } } ] @@ -8258,7 +8640,8 @@ { "ligand": { "ligand": "Cc1ccc(F)c2cc(C(=O)Nc3cccc(N4CCC(N(C)C)CC4)c3)[nH]c12", - "count": 0 + "count": 0, + "prot_ligand": "7LZD_YHY" } } ] @@ -8282,7 +8665,8 @@ { "ligand": { "ligand": "CN(c1ncccc1CNc1ccnc(Nc2ccc3c(c2)CC(=O)N3)n1)S(C)(=O)=O", - "count": 0 + "count": 0, + "prot_ligand": "6YT6_PKE" } } ] @@ -8306,7 +8690,8 @@ { "ligand": { "ligand": "O=c1oc2cc(O)ccc2c2oc3ccc(O)c(CN4CCCCC4)c3c12", - "count": 0 + "count": 0, + "prot_ligand": "7VJT_7IJ" } } ] @@ -8330,7 +8715,8 @@ { "ligand": { "ligand": "CNc1cccc2c1NC(=O)C2(C)C", - "count": 0 + "count": 0, + "prot_ligand": "7EBG_J0L" } } ] @@ -8361,7 +8747,8 @@ { "ligand": { "ligand": "Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O", - "count": 0 + "count": 0, + "prot_ligand": "8AQL_PLG" } } ] @@ -8418,7 +8805,8 @@ { "ligand": { "ligand": "O=S(=O)(O)CCS", - "count": 0 + "count": 0, + "prot_ligand": "7SUC_COM" } } ] @@ -8435,7 +8823,8 @@ { "ligand": { "ligand": "Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O", - "count": 0 + "count": 0, + "prot_ligand": "7PRI_7TI" } } ] @@ -8459,7 +8848,8 @@ { "ligand": { "ligand": "CC(C)(C#N)c1cccc(C(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncc(Cl)cc34)c2F)c1", - "count": 0 + "count": 0, + "prot_ligand": "8C7Y_TXV" } } ] @@ -8486,7 +8876,8 @@ { "ligand": { "ligand": "N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1", - "count": 0 + "count": 0, + "prot_ligand": "6WTN_RXT" } } ] @@ -8510,7 +8901,8 @@ { "ligand": { "ligand": "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", - "count": 0 + "count": 0, + "prot_ligand": "6XAF_GDP" } } ] @@ -8534,7 +8926,8 @@ { "ligand": { "ligand": "Oc1ccc(Cl)cc1O", - "count": 0 + "count": 0, + "prot_ligand": "7DQL_4CL" } } ] @@ -8558,7 +8951,8 @@ { "ligand": { "ligand": "NC(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7VYJ_CA0" } } ] @@ -8575,7 +8969,8 @@ { "ligand": { "ligand": "Cc1ncc(COP(=O)(O)O)c([C@H]2N[C@@H](C(=O)O)CS2)c1O", - "count": 0 + "count": 0, + "prot_ligand": "7XEK_9YX" } } ] @@ -8592,7 +8987,8 @@ { "ligand": { "ligand": "O=C(O)[C@H]1NCC[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7CNQ_G8X" } } ] @@ -8616,7 +9012,8 @@ { "ligand": { "ligand": "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", - "count": 0 + "count": 0, + "prot_ligand": "6VTA_AKN" } } ] @@ -8633,7 +9030,8 @@ { "ligand": { "ligand": "CCN(CC)c1ccc2c(C)c(CCN3C(=O)N[C@@]4(CCN(C(=O)c5c[nH]cn5)C4)C3=O)c(=O)oc2c1", - "count": 0 + "count": 0, + "prot_ligand": "7LMO_NYO" } } ] @@ -8671,7 +9069,8 @@ { "ligand": { "ligand": "Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O", - "count": 0 + "count": 0, + "prot_ligand": "7SZA_DUI" } } ] @@ -8688,7 +9087,8 @@ { "ligand": { "ligand": "COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@@H](C)C(F)(F)F)c(N)c2C(N)=O)cc1", - "count": 0 + "count": 0, + "prot_ligand": "8FLN_Y7W" } } ] @@ -8705,7 +9105,8 @@ { "ligand": { "ligand": "Nc1ncnc2n[nH]cc12", - "count": 0 + "count": 0, + "prot_ligand": "7BJJ_TVW" } } ] @@ -8729,7 +9130,8 @@ { "ligand": { "ligand": "C[C@@H]1COCCN1c1cc2n(n1)[C@@H]1CCC[C@@H]1NC2=O", - "count": 0 + "count": 0, + "prot_ligand": "7RSV_7IQ" } } ] @@ -8753,7 +9155,8 @@ { "ligand": { "ligand": "C[C@H](Oc1cc2cc(F)ccc2nc1N)c1[nH]c(=O)ccc1-n1cccn1", - "count": 0 + "count": 0, + "prot_ligand": "7JY3_VUD" } } ] @@ -8770,7 +9173,8 @@ { "ligand": { "ligand": "NCCNC(=O)NC[C@H]1O[C@@H](n2c(C#CCN(CC(=O)O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7ZZB_KGX" } } ] @@ -8787,7 +9191,8 @@ { "ligand": { "ligand": "O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4c3Oc3ccccc3N4)c(F)c2)CC1", - "count": 0 + "count": 0, + "prot_ligand": "7V3S_5I9" } } ] @@ -8811,7 +9216,8 @@ { "ligand": { "ligand": "CCCCc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7M3H_YPV" } } ] @@ -8828,7 +9234,8 @@ { "ligand": { "ligand": "C[C@H]1C[C@@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1", - "count": 0 + "count": 0, + "prot_ligand": "7QK0_EBL" } } ] @@ -8845,7 +9252,8 @@ { "ligand": { "ligand": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)C[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7XBV_APC" } } ] @@ -8869,7 +9277,8 @@ { "ligand": { "ligand": "Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3", - "count": 0 + "count": 0, + "prot_ligand": "7MWN_WI5" } } ] @@ -8893,7 +9302,8 @@ { "ligand": { "ligand": "COc1cccc2sc3nncn3c12", - "count": 0 + "count": 0, + "prot_ligand": "7Z2O_IAJ" } } ] @@ -8910,7 +9320,8 @@ { "ligand": { "ligand": "CCC[C@@H](NC(=O)c1cccc2c1CC(=O)N2)[C@@H](O)c1cccc(Cl)c1C", - "count": 0 + "count": 0, + "prot_ligand": "7NPL_UKZ" } } ] @@ -8933,7 +9344,8 @@ { "ligand": { "ligand": "NCC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7JG0_GAR" } } ] @@ -8950,7 +9362,8 @@ { "ligand": { "ligand": "O=C(O)CCC(=O)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "7V3N_AKG" } } ] @@ -8974,7 +9387,8 @@ { "ligand": { "ligand": "O=P(O)(O)CP(=O)(O)O", - "count": 0 + "count": 0, + "prot_ligand": "7E4L_MDN" } } ] @@ -8997,7 +9411,8 @@ { "ligand": { "ligand": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7WCF_ACP" } } ] @@ -9014,7 +9429,8 @@ { "ligand": { "ligand": "FC(F)(F)c1cc(NC2CCNCC2)ncn1", - "count": 0 + "count": 0, + "prot_ligand": "7SED_8VD" } } ] @@ -9031,7 +9447,8 @@ { "ligand": { "ligand": "CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cnc[nH]4)oc23)c1", - "count": 0 + "count": 0, + "prot_ligand": "7WN5_JGL" } } ] @@ -9055,7 +9472,8 @@ { "ligand": { "ligand": "NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "8SLG_G5A" } } ] @@ -9078,7 +9496,8 @@ { "ligand": { "ligand": "CNCCN(C)C(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2c1", - "count": 0 + "count": 0, + "prot_ligand": "5SIS_JSM" } } ] @@ -9095,7 +9514,8 @@ { "ligand": { "ligand": "N[C@@H](CCC(=O)N[C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "8C5D_GTB" } } ] @@ -9140,7 +9560,8 @@ { "ligand": { "ligand": "CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", - "count": 0 + "count": 0, + "prot_ligand": "7XRL_FWK" } } ] @@ -9163,7 +9584,8 @@ { "ligand": { "ligand": "Cc1oc2ccc(-c3cc(N)nc(N)c3)cc2c1C", - "count": 0 + "count": 0, + "prot_ligand": "7AKL_RK5" } } ] @@ -9180,7 +9602,8 @@ { "ligand": { "ligand": "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O", - "count": 0 + "count": 0, + "prot_ligand": "8D19_GSH" } } ] @@ -9204,7 +9627,8 @@ { "ligand": { "ligand": "C=C(C)CCS[P@@](=O)(O)OP(=O)(O)O", - "count": 0 + "count": 0, + "prot_ligand": "7VQ9_ISY" } } ] @@ -9221,7 +9645,8 @@ { "ligand": { "ligand": "O=C(NCc1ccccc1)c1csc(N/N=C2\\CCCc3ccc(-c4ccc(OCCc5ccccc5)c(C(=O)O)n4)cc32)n1", - "count": 0 + "count": 0, + "prot_ligand": "7JGW_V9S" } } ] @@ -9238,7 +9663,8 @@ { "ligand": { "ligand": "O=C(O)c1cccc2cc(CNC(=O)c3cnn4cccnc34)oc12", - "count": 0 + "count": 0, + "prot_ligand": "7SSM_B7L" } } ] @@ -9255,7 +9681,8 @@ { "ligand": { "ligand": "CCO[C@@H](c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1[C@H](C)[C@H]1CC[C@H](C)CC1)C1CC1", - "count": 0 + "count": 0, + "prot_ligand": "7NA4_1I9" } } ] @@ -9272,7 +9699,8 @@ { "ligand": { "ligand": "CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1", - "count": 0 + "count": 0, + "prot_ligand": "7KC5_BJZ" } } ]