Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T67416 | Target Info | |||
| Target Name | Bifunctional aminoacyl-tRNA synthetase (EPRS) | ||||
| Synonyms | QPRS; QARS; ProlinetRNA ligase; PIG32; GlutamatylprolyltRNA synthetase; Glutamatyl-prolyl-tRNA synthetase; GluRS; EPRS; Cell proliferationinducing gene 32 protein; Cell proliferation-inducing gene 32 protein; Bifunctional glutamate/prolinetRNA ligase; Bifunctional glutamate/proline--tRNA ligase; Bifunctional aminoacyltRNA synthetase | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | EPRS | ||||
| Biochemical Class | Carbon-oxygen ligase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenosine | Ligand Info | |||||
| Structure Description | Crystal structure of human prolyl-tRNA synthetase (substrate bound form) | PDB:4K87 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
LEAKKEENLA
25 DWYSQVITKS35 EMIEYHDISG45 CYILRPWAYA55 IWEAIKDFFD65 AEIKKLGVEN 75 CYFPMFVSQS85 ALEKEKTHVA95 DFAPEVAWVT105 RSGKTELAEP115 IAIRPTSETV 125 MYPAYAKWVQ135 SHRDLPIKLN145 QWCNVVRWEF155 KHPQPFLRTR165 EFLWQEGHSA 175 FATMEEAAEE185 VLQILDLYAQ195 VYEELLAIPV205 VKGRKTEKEK215 FAGGDYTTTI 225 EAFISASGRA235 IQGGTSHHLG245 QNFSKMFEIV255 FEDPKIPGEK265 QFAYQNSWGL 275 TTRTIGVMTM285 VHGDNMGLVL295 PPRVACVQVV305 IIPCGITNAL315 SEEDKEALIA 325 KCNDYRRRLL335 SVNIRVRADL345 RDNYSPGWKF355 NHWELKGVPI365 RLEVGPRDMK 375 SCQFVAVRRD385 TGEKLTVAEN395 EAETKLQAIL405 EDIQVTLFTR415 ASEDLKTHMV 425 VANTMEDFQK435 ILDSGKIVQI445 PFCGEIDCED455 WIKKTTARDQ465 SMGAKSLCIP 482 FKPLCELQPG492 AKCVCGKNPA502 KYYTLFGRSY512
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| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | Crystal structure of human prolyl-tRNA synthetase in complex with halofuginone and ATP analogue | PDB:4HVC | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
LEAKKEENLA
1025 DWYSQVITKS1035 EMIEYHDISG1045 CYILRPWAYA1055 IWEAIKDFFD1065 AEIKKLGVEN 1075 CYFPMFVSQS1085 ALEKEKTHVA1095 DFAPEVAWVT1105 RSGKTELAEP1115 IAIRPTSETV 1125 MYPAYAKWVQ1135 SHRDLPIKLN1145 QWCNVVRWEF1155 KHPQPFLRTR1165 EFLWQEGHSA 1175 FATMEEAAEE1185 VLQILDLYAQ1195 VYEELLAIPV1205 VKGRKTEKEK1215 FAGGDYTTTI 1225 EAFISASGRA1235 IQGGTSHHLG1245 QNFSKMFEIV1255 FEDPKIPGEK1265 QFAYQNSWGL 1275 TTRTIGVMTM1285 VHGDNMGLVL1295 PPRVACVQVV1305 IIPCGILSEE1318 DKEALIAKCN 1328 DYRRRLLSVN1338 IRVRADLRDN1348 YSPGWKFNHW1358 ELKGVPIRLE1368 VGPRDMKSCQ 1378 FVAVRRDTGE1388 KLTVAENEAE1398 TKLQAILEDI1408 QVTLFTRASE1418 DLKTHMVVAN 1428 TMEDFQKILD1438 SGKIVQIPFC1448 GEIDCEDWIK1458 KTTARMGAKS1478 LCIPFKPLCE 1488 LQPGAKCVCN1500 PAKYYTLFGR1510 SY
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PHE1097
4.992
ARG1152
2.692
GLU1154
2.829
LYS1156
4.052
PHE1161
3.523
LEU1162
3.808
ARG1163
2.619
THR1164
2.888
PHE1167
3.371
TRP1169
3.765
|
|||||
| Ligand Name: Halofuginone | Ligand Info | |||||
| Structure Description | Crystal structure of human prolyl-tRNA synthetase in complex with halofuginone and ATP analogue | PDB:4HVC | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
LEAKKEENLA
1025 DWYSQVITKS1035 EMIEYHDISG1045 CYILRPWAYA1055 IWEAIKDFFD1065 AEIKKLGVEN 1075 CYFPMFVSQS1085 ALEKEKTHVA1095 DFAPEVAWVT1105 RSGKTELAEP1115 IAIRPTSETV 1125 MYPAYAKWVQ1135 SHRDLPIKLN1145 QWCNVVRWEF1155 KHPQPFLRTR1165 EFLWQEGHSA 1175 FATMEEAAEE1185 VLQILDLYAQ1195 VYEELLAIPV1205 VKGRKTEKEK1215 FAGGDYTTTI 1225 EAFISASGRA1235 IQGGTSHHLG1245 QNFSKMFEIV1255 FEDPKIPGEK1265 QFAYQNSWGL 1275 TTRTIGVMTM1285 VHGDNMGLVL1295 PPRVACVQVV1305 IIPCGILSEE1318 DKEALIAKCN 1328 DYRRRLLSVN1338 IRVRADLRDN1348 YSPGWKFNHW1358 ELKGVPIRLE1368 VGPRDMKSCQ 1378 FVAVRRDTGE1388 KLTVAENEAE1398 TKLQAILEDI1408 QVTLFTRASE1418 DLKTHMVVAN 1428 TMEDFQKILD1438 SGKIVQIPFC1448 GEIDCEDWIK1458 KTTARMGAKS1478 LCIPFKPLCE 1488 LQPGAKCVCN1500 PAKYYTLFGR1510 SY
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HFG or .HFG2 or .HFG3 or :3HFG;style chemicals stick;color identity;select .A:1087 or .A:1092 or .A:1093 or .A:1097 or .A:1100 or .A:1101 or .A:1120 or .A:1121 or .A:1123 or .A:1152 or .A:1169 or .A:1171 or .A:1173 or .A:1216 or .A:1240 or .A:1242 or .A:1272 or .A:1273 or .A:1274; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1087
4.035
THR1092
4.870
HIS1093
3.375
PHE1097
3.399
GLU1100
3.487
VAL1101
3.293
PRO1120
3.571
THR1121
2.940
GLU1123
2.716
ARG1152
3.168
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 5'-O-{[(2S)-azetidine-2-carbonyl]sulfamoyl}adenosine | Ligand Info | |||||
| Structure Description | Crystal structure of human prolyl-tRNA synthetase in complex with Aze-SA | PDB:5V58 | ||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | No | [3] |
| PDB Sequence |
RLGLEAKKEE
1022 NLADWYSQVI1032 TKSEMIEYHD1042 ISGCYILRPW1052 AYAIWEAIKD1062 FFDAEIKKLG 1072 VENCYFPMFV1082 SQSALEKEKA1098 PEVAWVTRSG1108 KTELAEPIAI1118 RPTSETVMYP 1128 AYAKWVQSHR1138 DLPIKLNQWC1148 NVVRWEFKHP1158 QPFLRTREFL1168 WQEGHSAFAT 1178 MEEAAEEVLQ1188 ILDLYAQVYE1198 ELLAIPVVKG1208 RKTEKEKFAG1218 GDYTTTIEAF 1228 ISASGRAIQG1238 GTSHHLGQNF1248 SKMFEIVFED1258 PKIPGEKQFA1268 YQNSWGLTTR 1278 TIGVMTMVHG1288 DNMGLVLPPR1298 VACVQVVIIP1308 CSEEDKEALI1324 AKCNDYRRRL 1334 LSVNIRVRAD1344 LRDNYSPGWK1354 FNHWELKGVP1364 IRLEVGPRDM1374 KSCQFVAVRR 1384 DTGEKLTVAE1394 NEAETKLQAI1404 LEDIQVTLFT1414 RASEDLKTHM1424 VVANTMEDFQ 1434 KILDSGKIVQ1444 IPFCGEIDCE1454 DWIKKTTARD1464 MGAKSLCIPF1483 KPLCELAKCV 1496 CGKNPAKYYT1506 LFGRSY
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8X1 or .8X12 or .8X13 or :38X1;style chemicals stick;color identity;select .A:1120 or .A:1121 or .A:1123 or .A:1152 or .A:1154 or .A:1161 or .A:1162 or .A:1163 or .A:1164 or .A:1167 or .A:1169 or .A:1171 or .A:1173 or .A:1216 or .A:1237 or .A:1238 or .A:1239 or .A:1240 or .A:1242 or .A:1272 or .A:1273 or .A:1274 or .A:1275 or .A:1276 or .A:1278; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PRO1120
4.846
THR1121
2.781
GLU1123
2.724
ARG1152
2.617
GLU1154
3.324
PHE1161
3.616
LEU1162
3.443
ARG1163
3.815
THR1164
2.909
PHE1167
3.558
TRP1169
3.352
GLU1171
3.898
HIS1173
3.789
|
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| Ligand Name: 3-[(Cyclohexanecarbonyl)amino]-N-(2,3-Dihydro-1h-Inden-2-Yl)pyrazine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human Prolyl-tRNA synthetase (PRS) in complex with inhibitor | PDB:5VAD | ||||
| Method | X-ray diffraction | Resolution | 2.36 Å | Mutation | No | [4] |
| PDB Sequence |
LEAKKEENLA
1025 DWYSQVITKS1035 EMIEYHDISG1045 CYILRPWAYA1055 IWEAIKDFFD1065 AEIKKLGVEN 1075 CYFPMFVSQS1085 ALEKEKTHVA1095 DFAPEVAWVT1105 RSGKTELAEP1115 IAIRPTSETV 1125 MYPAYAKWVQ1135 SHRDLPIKLN1145 QWCNVVRWEF1155 KHPQPFLRTR1165 EFLWQEGHSA 1175 FATMEEAAEE1185 VLQILDLYAQ1195 VYEELLAIPV1205 VKGRKTEKEK1215 FAGGDYTTTI 1225 EAFISASGRA1235 IQGGTSHHLG1245 QNFSKMFEIV1255 FEDPKIPGEK1265 QFAYQNSWGL 1275 TTRTIGVMTM1285 VHGDNMGLVL1295 PPRVACVQVV1305 IIPCGILSEE1318 DKEALIAKCN 1328 DYRRRLLSVN1338 IRVRADLRDN1348 YSPGWKFNHW1358 ELKGVPIRLE1368 VGPRDMKSCQ 1378 FVAVRRDTGE1388 KLTVAENEAE1398 TKLQAILEDI1408 QVTLFTRASE1418 DLKTHMVVAN 1428 TMEDFQKILD1438 SGKIVQIPFC1448 GEIDCEDWIK1458 KTTAMGAKSL1479 CIPFKPLCEL 1489 QPGAKCVCNP1501 AKYYTLFGRS1511 Y
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .91Y or .91Y2 or .91Y3 or :391Y;style chemicals stick;color identity;select .A:1152 or .A:1154 or .A:1156 or .A:1157 or .A:1158 or .A:1161 or .A:1162 or .A:1163 or .A:1164 or .A:1165 or .A:1167 or .A:1169 or .A:1237 or .A:1239 or .A:1240 or .A:1274 or .A:1275 or .A:1276 or .A:1277 or .A:1278; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG1152
3.247
GLU1154
3.601
LYS1156
3.747
HIS1157
3.591
PRO1158
4.124
PHE1161
3.174
LEU1162
3.459
ARG1163
3.601
THR1164
3.204
ARG1165
4.072
|
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| Ligand Name: N-(2,3-dihydro-1H-inden-2-yl)-3-(piperidine-1-carbonylamino)pyrazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of human Prolyl-tRNA synthetase in complex with NCP26 and L-Proline | PDB:7BBU | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [5] |
| PDB Sequence |
TRLGLEAKKE
1021 ENLADWYSQV1031 ITKSEMIEYH1041 DISGCYILRP1051 WAYAIWEAIK1061 DFFDAEIKKL 1071 GVENCYFPMF1081 VSQSALEKEA1098 PEVAWVTRSG1108 KTELAEPIAI1118 RPTSETVMYP 1128 AYAKWVQSHR1138 DLPIKLNQWC1148 NVVRWEFKHP1158 QPFLRTREFL1168 WQEGHSAFAT 1178 MEEAAEEVLQ1188 ILDLYAQVYE1198 ELLAIPVVKG1208 RKTEKEKFAG1218 GDYTTTIEAF 1228 ISASGRAIQG1238 GTSHHLGQNF1248 SKMFEIVFED1258 PKIPGEKQFA1268 YQNSWGLTTR 1278 TIGVMTMVHG1288 DNMGLVLPPR1298 VACVQVVIIP1308 CGSEEDKEAL1323 IAKCNDYRRR 1333 LLSVNIRVRA1343 DLRDNYSPGW1353 KFNHWELKGV1363 PIRLEVGPRD1373 MKSCQFVAVR 1383 RDTGEKLTVA1393 ENEAETKLQA1403 ILEDIQVTLF1413 TRASEDLKTH1423 MVVANTMEDF 1433 QKILDSGKIV1443 QIPFCGEIDC1453 EDWIKKTTAR1463 SMGAKSLCIP1482 FKPLCELQPG 1492 AKCVCGKNPA1502 KYYTLFGRSY1512
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MU5 or .MU52 or .MU53 or :3MU5;style chemicals stick;color identity;select .A:1152 or .A:1154 or .A:1156 or .A:1157 or .A:1158 or .A:1161 or .A:1162 or .A:1163 or .A:1164 or .A:1165 or .A:1167 or .A:1169 or .A:1237 or .A:1238 or .A:1239 or .A:1240 or .A:1274 or .A:1275 or .A:1276 or .A:1277 or .A:1278; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG1152
3.328
GLU1154
3.564
LYS1156
3.758
HIS1157
3.535
PRO1158
4.014
PHE1161
3.143
LEU1162
3.287
ARG1163
3.495
THR1164
3.175
ARG1165
4.098
PHE1167
3.442
|
|||||
| Ligand Name: 3-[(2-Chlorophenyl)methylamino]pyrazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Human Prolyl-tRNA Synthetase in Complex with L-proline and Compound 4h | PDB:7OT0 | ||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | No | [6] |
| PDB Sequence |
GLEAKKEENL
1024 ADWYSQVITK1034 SEMIEYHDIS1044 GCYILRPWAY1054 AIWEAIKDFF1064 DAEIKKLGVE 1074 NCYFPMFVSQ1084 SALEKEKTHV1094 ADFAPEVAWV1104 TRSGKTELAE1114 PIAIRPTSET 1124 VMYPAYAKWV1134 QSHRDLPIKL1144 NQWCNVVRWE1154 FKHPQPFLRT1164 REFLWQEGHS 1174 AFATMEEAAE1184 EVLQILDLYA1194 QVYEELLAIP1204 VVKGRKTEKE1214 KFAGGDYTTT 1224 IEAFISASGR1234 AIQGGTSHHL1244 GQNFSKMFEI1254 VFEDPKIPGE1264 KQFAYQNSWG 1274 LTTRTIGVMT1284 MVHGDNMGLV1294 LPPRVACVQV1304 VIIPCGITNA1314 LSEEDKEALI 1324 AKCNDYRRRL1334 LSVNIRVRAD1344 LRDNYSPGWK1354 FNHWELKGVP1364 IRLEVGPRDM 1374 KSCQFVAVRR1384 DTGEKLTVAE1394 NEAETKLQAI1404 LEDIQVTLFT1414 RASEDLKTHM 1424 VVANTMEDFQ1434 KILDSGKIVQ1444 IPFCGEIDCE1454 DWIKKTTARD1464 QDLEPGAPSM 1474 GAKSLCIPFK1484 PLCELQPGAK1494 CVCGKNPAKY1504 YTLFGRSY
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0YI or .0YI2 or .0YI3 or :30YI;style chemicals stick;color identity;select .A:1152 or .A:1154 or .A:1161 or .A:1162 or .A:1163 or .A:1164 or .A:1167 or .A:1169 or .A:1237 or .A:1238 or .A:1239 or .A:1240 or .A:1274 or .A:1275 or .A:1276 or .A:1277 or .A:1278; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[(2-Methylphenyl)methylamino]pyrazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Human Prolyl-tRNA Synthetase in Complex with L-proline and Compound 4d | PDB:7OSZ | ||||
| Method | X-ray diffraction | Resolution | 2.46 Å | Mutation | No | [6] |
| PDB Sequence |
LEAKKEENLA
1025 DWYSQVITKS1035 EMIEYHDISG1045 CYILRPWAYA1055 IWEAIKDFFD1065 AEIKKLGVEN 1075 CYFPMFVSQS1085 ALEKEKTHVA1095 DFAPEVAWVT1105 RSGKTELAEP1115 IAIRPTSETV 1125 MYPAYAKWVQ1135 SHRDLPIKLN1145 QWCNVVRWEF1155 KHPQPFLRTR1165 EFLWQEGHSA 1175 FATMEEAAEE1185 VLQILDLYAQ1195 VYEELLAIPV1205 VKGRKTEKEK1215 FAGGDYTTTI 1225 EAFISASGRA1235 IQGGTSHHLG1245 QNFSKMFEIV1255 FEDPKIPGEK1265 QFAYQNSWGL 1275 TTRTIGVMTM1285 VHGDNMGLVL1295 PPRVACVQVV1305 IIPCGEDKEA1322 LIAKCNDYRR 1332 RLLSVNIRVR1342 ADLRDNYSPG1352 WKFNHWELKG1362 VPIRLEVGPR1372 DMKSCQFVAV 1382 RRDTGEKLTV1392 AENEAETKLQ1402 AILEDIQVTL1412 FTRASEDLKT1422 HMVVANTMED 1432 FQKILDSGKI1442 VQIPFCGEID1452 CEDWIKKTTA1462 RDQDLESMGA1476 KSLCIPFKPL 1486 CELQPGAKCV1496 CGKNPAKYYT1506 LFGRSY
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0X7 or .0X72 or .0X73 or :30X7;style chemicals stick;color identity;select .A:1152 or .A:1154 or .A:1161 or .A:1162 or .A:1163 or .A:1164 or .A:1167 or .A:1169 or .A:1237 or .A:1238 or .A:1239 or .A:1240 or .A:1274 or .A:1275 or .A:1276 or .A:1277 or .A:1278; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[[2-(Trifluoromethyl)phenyl]methylamino]pyrazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Human Prolyl-tRNA Synthetase in Complex with L-proline and Compound 4j | PDB:7OT2 | ||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | No | [6] |
| PDB Sequence |
GLEAKKEENL
1024 ADWYSQVITK1034 SEMIEYHDIS1044 GCYILRPWAY1054 AIWEAIKDFF1064 DAEIKKLGVE 1074 NCYFPMFVSQ1084 SALEKEKTHV1094 ADFAPEVAWV1104 TRSGKTELAE1114 PIAIRPTSET 1124 VMYPAYAKWV1134 QSHRDLPIKL1144 NQWCNVVRWE1154 FKHPQPFLRT1164 REFLWQEGHS 1174 AFATMEEAAE1184 EVLQILDLYA1194 QVYEELLAIP1204 VVKGRKTEKE1214 KFAGGDYTTT 1224 IEAFISASGR1234 AIQGGTSHHL1244 GQNFSKMFEI1254 VFEDPKIPGE1264 KQFAYQNSWG 1274 LTTRTIGVMT1284 MVHGDNMGLV1294 LPPRVACVQV1304 VIIPCGITNA1314 LSEEDKEALI 1324 AKCNDYRRRL1334 LSVNIRVRAD1344 LRDNYSPGWK1354 FNHWELKGVP1364 IRLEVGPRDM 1374 KSCQFVAVRR1384 DTGEKLTVAE1394 NEAETKLQAI1404 LEDIQVTLFT1414 RASEDLKTHM 1424 VVANTMEDFQ1434 KILDSGKIVQ1444 IPFCGEIDCE1454 DWIKKTTARD1464 QDLEPGAPSM 1474 GAKSLCIPFK1484 PLCELQPGAK1494 CVCGKNPAKY1504 YTLFGRSY
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1FI or .1FI2 or .1FI3 or :31FI;style chemicals stick;color identity;select .A:1152 or .A:1154 or .A:1161 or .A:1162 or .A:1163 or .A:1164 or .A:1167 or .A:1169 or .A:1237 or .A:1238 or .A:1239 or .A:1240 or .A:1274 or .A:1275 or .A:1276 or .A:1277 or .A:1278; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(2-chlorophenyl)methyl]-3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Human Prolyl-tRNA Synthetase in Complex with L-proline and Compound 3b | PDB:7OT3 | ||||
| Method | X-ray diffraction | Resolution | 2.53 Å | Mutation | No | [6] |
| PDB Sequence |
GLEAKKEENL
1024 ADWYSQVITK1034 SEMIEYHDIS1044 GCYILRPWAY1054 AIWEAIKDFF1064 DAEIKKLGVE 1074 NCYFPMFVSQ1084 SALEKEKTHV1094 ADFAPEVAWV1104 TRSGKTELAE1114 PIAIRPTSET 1124 VMYPAYAKWV1134 QSHRDLPIKL1144 NQWCNVVRWE1154 FKHPQPFLRT1164 REFLWQEGHS 1174 AFATMEEAAE1184 EVLQILDLYA1194 QVYEELLAIP1204 VVKGRKTEKE1214 KFAGGDYTTT 1224 IEAFISASGR1234 AIQGGTSHHL1244 GQNFSKMFEI1254 VFEDPKIPGE1264 KQFAYQNSWG 1274 LTTRTIGVMT1284 MVHGDNMGLV1294 LPPRVACVQV1304 VIIPCGNALS1316 EEDKEALIAK 1326 CNDYRRRLLS1336 VNIRVRADLR1346 DNYSPGWKFN1356 HWELKGVPIR1366 LEVGPRDMKS 1376 CQFVAVRRDT1386 GEKLTVAENE1396 AETKLQAILE1406 DIQVTLFTRA1416 SEDLKTHMVV 1426 ANTMEDFQKI1436 LDSGKIVQIP1446 FCGEIDCEDW1456 IKKTTARDQD1466 LEPGAPSMGA 1476 KSLCIPFKPL1486 CELQPGAKCV1496 CGKNPAKYYT1506 LFGRSY
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0W4 or .0W42 or .0W43 or :30W4;style chemicals stick;color identity;select .A:1152 or .A:1154 or .A:1156 or .A:1157 or .A:1158 or .A:1161 or .A:1162 or .A:1163 or .A:1164 or .A:1165 or .A:1167 or .A:1169 or .A:1237 or .A:1238 or .A:1239 or .A:1240 or .A:1274 or .A:1275 or .A:1276 or .A:1277 or .A:1278; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG1152
3.319
GLU1154
3.287
LYS1156
3.198
HIS1157
4.334
PRO1158
4.122
PHE1161
3.169
LEU1162
3.267
ARG1163
3.446
THR1164
3.084
ARG1165
3.782
PHE1167
3.358
|
|||||
| Ligand Name: N-(2-Methylbenzyl)-3-(2-methylbenzylamino)pyrazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Human Prolyl-tRNA Synthetase in Complex with L-proline and Compound 3c | PDB:7OT1 | ||||
| Method | X-ray diffraction | Resolution | 2.71 Å | Mutation | No | [6] |
| PDB Sequence |
LEAKKEENLA
1025 DWYSQVITKS1035 EMIEYHDISG1045 CYILRPWAYA1055 IWEAIKDFFD1065 AEIKKLGVEN 1075 CYFPMFVSQS1085 ALEKEKTHVA1095 DFAPEVAWVT1105 RSGKTELAEP1115 IAIRPTSETV 1125 MYPAYAKWVQ1135 SHRDLPIKLN1145 QWCNVVRWEF1155 KHPQPFLRTR1165 EFLWQEGHSA 1175 FATMEEAAEE1185 VLQILDLYAQ1195 VYEELLAIPV1205 VKGRKTEKEK1215 FAGGDYTTTI 1225 EAFISASGRA1235 IQGGTSHHLG1245 QNFSKMFEIV1255 FEDPKIPGEK1265 QFAYQNSWGL 1275 TTRTIGVMTM1285 VHGDNMGLVL1295 PPRVACVQVV1305 IIPCGITEDK1320 EALIAKCNDY 1330 RRRLLSVNIR1340 VRADLRDNYS1350 PGWKFNHWEL1360 KGVPIRLEVG1370 PRDMKSCQFV 1380 AVRRDTGEKL1390 TVAENEAETK1400 LQAILEDIQV1410 TLFTRASEDL1420 KTHMVVANTM 1430 EDFQKILDSG1440 KIVQIPFCGE1450 IDCEDWIKKT1460 TAMGAKSLCI1481 PFKPLCELQP 1491 GAKCVCGKNP1501 AKYYTLFGRS1511 Y
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1AI or .1AI2 or .1AI3 or :31AI;style chemicals stick;color identity;select .A:1152 or .A:1154 or .A:1156 or .A:1157 or .A:1158 or .A:1161 or .A:1162 or .A:1163 or .A:1164 or .A:1165 or .A:1167 or .A:1169 or .A:1237 or .A:1238 or .A:1239 or .A:1240 or .A:1274 or .A:1275 or .A:1276 or .A:1277 or .A:1278; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG1152
3.560
GLU1154
3.485
LYS1156
3.458
HIS1157
4.334
PRO1158
4.306
PHE1161
3.215
LEU1162
3.130
ARG1163
3.605
THR1164
2.922
ARG1165
3.626
PHE1167
3.370
|
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| Ligand Name: 4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L96 | PDB:7F99 | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [7] |
| PDB Sequence |
LEAKKEENLA
1025 DWYSQVITKS1035 EMIEYHDISG1045 CYILRPWAYA1055 IWEAIKDFFD1065 AEIKKLGVEN 1075 CYFPMFVSQS1085 ALEKEKTHVA1095 DFAPEVAWVT1105 RSGKTELAEP1115 IAIRPTSETV 1125 MYPAYAKWVQ1135 SHRDLPIKLN1145 QWCNVVRWEF1155 KHPQPFLRTR1165 EFLWQEGHSA 1175 FATMEEAAEE1185 VLQILDLYAQ1195 VYEELLAIPV1205 VKGRKTEKEK1215 FAGGDYTTTI 1225 EAFISASGRA1235 IQGGTSHHLG1245 QNFSKMFEIV1255 FEDPKIPGEK1265 QFAYQNSWGL 1275 TTRTIGVMTM1285 VHGDNMGLVL1295 PPRVACVQVV1305 IIPCGILSEE1318 DKEALIAKCN 1328 DYRRRLLSVN1338 IRVRADLRDN1348 YSPGWKFNHW1358 ELKGVPIRLE1368 VGPRDMKSCQ 1378 FVAVRRDTGE1388 KLTVAENEAE1398 TKLQAILEDI1408 QVTLFTRASE1418 DLKTHMVVAN 1428 TMEDFQKILD1438 SGKIVQIPFC1448 GEIDCEDWIK1458 KTTASMGAKS1478 LCIPFKPLCE 1488 LQPGAKCVCG1498 KNPAKYYTLF1508 GRSY
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1UI or .1UI2 or .1UI3 or :31UI;style chemicals stick;color identity;select .A:1045 or .A:1152 or .A:1154 or .A:1156 or .A:1157 or .A:1158 or .A:1159 or .A:1161 or .A:1162 or .A:1163 or .A:1164 or .A:1165 or .A:1167 or .A:1169 or .A:1237 or .A:1238 or .A:1239 or .A:1240 or .A:1274 or .A:1275 or .A:1276 or .A:1278 or .A:1477 or .A:1512; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY1045
4.877
ARG1152
3.252
GLU1154
3.598
LYS1156
3.317
HIS1157
3.223
PRO1158
3.218
GLN1159
4.457
PHE1161
3.334
LEU1162
3.544
ARG1163
3.166
THR1164
2.796
ARG1165
3.477
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-[(3S)-3-cyclopropyl-3-(hydroxymethyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L97 | PDB:7F9A | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [7] |
| PDB Sequence |
LGLEAKKEEN
1023 LADWYSQVIT1033 KSEMIEYHDI1043 SGCYILRPWA1053 YAIWEAIKDF1063 FDAEIKKLGV 1073 ENCYFPMFVS1083 QSALEKEKTH1093 VADFAPEVAW1103 VTRSGKTELA1113 EPIAIRPTSE 1123 TVMYPAYAKW1133 VQSHRDLPIK1143 LNQWCNVVRW1153 EFKHPQPFLR1163 TREFLWQEGH 1173 SAFATMEEAA1183 EEVLQILDLY1193 AQVYEELLAI1203 PVVKGRKTEK1213 EKFAGGDYTT 1223 TIEAFISASG1233 RAIQGGTSHH1243 LGQNFSKMFE1253 IVFEDPKIPG1263 EKQFAYQNSW 1273 GLTTRTIGVM1283 TMVHGDNMGL1293 VLPPRVACVQ1303 VVIIPCGITN1313 ALSEEDKEAL 1323 IAKCNDYRRR1333 LLSVNIRVRA1343 DLRDNYSPGW1353 KFNHWELKGV1363 PIRLEVGPRD 1373 MKSCQFVAVR1383 RDTGEKLTVA1393 ENEAETKLQA1403 ILEDIQVTLF1413 TRASEDLKTH 1423 MVVANTMEDF1433 QKILDSGKIV1443 QIPFCGEIDC1453 EDWIKKTTAR1463 DQDLEPGAPS 1473 MGAKSLCIPF1483 KPLCELQPGA1493 KCVCGKNPAK1503 YYTLFGRSY
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1XK or .1XK2 or .1XK3 or :31XK;style chemicals stick;color identity;select .A:1152 or .A:1154 or .A:1156 or .A:1157 or .A:1158 or .A:1161 or .A:1162 or .A:1163 or .A:1164 or .A:1165 or .A:1167 or .A:1169 or .A:1237 or .A:1238 or .A:1239 or .A:1240 or .A:1274 or .A:1275 or .A:1276 or .A:1278 or .A:1512; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG1152
3.324
GLU1154
3.706
LYS1156
3.347
HIS1157
3.294
PRO1158
3.205
PHE1161
3.294
LEU1162
3.550
ARG1163
3.222
THR1164
2.677
ARG1165
3.493
PHE1167
3.419
|
|||||
| Ligand Name: N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-6-methylpyridin-2-yl]-2-phenylacetamide | Ligand Info | |||||
| Structure Description | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L95 | PDB:7F98 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [7] |
| PDB Sequence |
GLEAKKEENL
1024 ADWYSQVITK1034 SEMIEYHDIS1044 GCYILRPWAY1054 AIWEAIKDFF1064 DAEIKKLGVE 1074 NCYFPMFVSQ1084 SALEKEKTHV1094 ADFAPEVAWV1104 TRSGKTELAE1114 PIAIRPTSET 1124 VMYPAYAKWV1134 QSHRDLPIKL1144 NQWCNVVRWE1154 FKHPQPFLRT1164 REFLWQEGHS 1174 AFATMEEAAE1184 EVLQILDLYA1194 QVYEELLAIP1204 VVKGRKTEKE1214 KFAGGDYTTT 1224 IEAFISASGR1234 AIQGGTSHHL1244 GQNFSKMFEI1254 VFEDPKIPGE1264 KQFAYQNSWG 1274 LTTRTIGVMT1284 MVHGDNMGLV1294 LPPRVACVQV1304 VIIPCGITSE1317 EDKEALIAKC 1327 NDYRRRLLSV1337 NIRVRADLRD1347 NYSPGWKFNH1357 WELKGVPIRL1367 EVGPRDMKSC 1377 QFVAVRRDTG1387 EKLTVAENEA1397 ETKLQAILED1407 IQVTLFTRAS1417 EDLKTHMVVA 1427 NTMEDFQKIL1437 DSGKIVQIPF1447 CGEIDCEDWI1457 KKTTARDQDL1467 EPGAPSMGAK 1477 SLCIPFKPLC1487 ELQPGAKCVC1497 GKNPAKYYTL1507 FGRSY
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JE6 or .JE62 or .JE63 or :3JE6;style chemicals stick;color identity;select .A:1152 or .A:1154 or .A:1156 or .A:1157 or .A:1158 or .A:1161 or .A:1162 or .A:1163 or .A:1164 or .A:1165 or .A:1167 or .A:1169 or .A:1237 or .A:1238 or .A:1239 or .A:1240 or .A:1274 or .A:1275 or .A:1276 or .A:1278; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG1152
3.449
GLU1154
3.623
LYS1156
3.422
HIS1157
3.686
PRO1158
3.944
PHE1161
3.177
LEU1162
3.429
ARG1163
3.356
THR1164
2.827
ARG1165
3.832
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Conformational changes in human prolyl-tRNA synthetase upon binding of the substrates proline and ATP and the inhibitor halofuginone. Acta Crystallogr D Biol Crystallogr. 2013 Oct;69(Pt 10):2136-45. | ||||
| REF 2 | ATP-directed capture of bioactive herbal-based medicine on human tRNA synthetase. Nature. 2013 Feb 7;494(7435):121-4. | ||||
| REF 3 | Double mimicry evades tRNA synthetase editing by toxic vegetable-sourced non-proteinogenic amino acid. Nat Commun. 2017 Dec 22;8(1):2281. | ||||
| REF 4 | Discovery of a novel prolyl-tRNA synthetase inhibitor and elucidation of its binding mode to the ATP site in complex with l-proline. Biochem Biophys Res Commun. 2017 Jun 24;488(2):393-399. | ||||
| REF 5 | Crystal Structure of human Prolyl-tRNA synthetase in complex with NCP26 and L-Proline | ||||
| REF 6 | Towards Novel 3-Aminopyrazinamide-Based Prolyl-tRNA Synthetase Inhibitors: In Silico Modelling, Thermal Shift Assay and Structural Studies. Int J Mol Sci. 2021 Jul 21;22(15):7793. | ||||
| REF 7 | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis. PLoS Pathog. 2023 Feb 28;19(2):e1011124. | ||||
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