Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| 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 | |||
| Canonical SMILES | CC1=CC(=CC(=N1)C(=O)NCC2=CC(=CC(=C2)F)C3=CC(=CN=C3)OC)N4CCC(C4=O)(C#N)C5CC5 | ||||
| InChI | 1S/C28H26FN5O3/c1-17-7-23(34-6-5-28(16-30,27(34)36)21-3-4-21)12-25(33-17)26(35)32-13-18-8-19(10-22(29)9-18)20-11-24(37-2)15-31-14-20/h7-12,14-15,21H,3-6,13H2,1-2H3,(H,32,35)/t28-/m1/s1 | ||||
| InChIKey | RXELMDABJFGOHE-MUUNZHRXSA-N | ||||
| PubChem Compound ID | 139327315 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7F99 Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L96 | ||||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [1] |
| 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
|
|||||
|
|
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
|
|||||
| PDB ID: 7F9C Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L96 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| 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 IIPCGITNAL1315 SEEDKEALIA 1325 KCNDYRRRLL1335 SVNIRVRADL1345 RDNYSPGWKF1355 NHWELKGVPI1365 RLEVGPRDMK 1375 SCQFVAVRRD1385 TGEKLTVAEN1395 EAETKLQAIL1405 EDIQVTLFTR1415 ASEDLKTHMV 1425 VANTMEDFQK1435 ILDSGKIVQI1445 PFCGEIDCED1455 WIKKTTAPSM1474 GAKSLCIPFK 1484 PLCELQPGAK1494 CVCGKNPAKY1504 YTLFGRSY
|
|||||
|
|
ARG1152
3.278
GLU1154
3.533
LYS1156
3.077
HIS1157
3.329
PRO1158
3.174
PHE1161
3.325
LEU1162
3.443
ARG1163
3.157
THR1164
2.744
ARG1165
3.372
PHE1167
3.615
|
|||||
| PDB ID: 7F9D Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L96 | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| 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 VIIPCGSEED1319 KEALIAKCND 1329 YRRRLLSVNI1339 RVRADLRDNY1349 SPGWKFNHWE1359 LKGVPIRLEV1369 GPRDMKSCQF 1379 VAVRRDTGEK1389 LTVAENEAET1399 KLQAILEDIQ1409 VTLFTRASED1419 LKTHMVVANT 1429 MEDFQKILDS1439 GKIVQIPFCG1449 EIDCEDWIKK1459 TTARDQDLEP1469 GAPSMGAKSL 1479 CIPFKPLCEL1489 QPGAKCVCGK1499 NPAKYYTLFG1509 RSY
|
|||||
|
|
GLY1045
4.965
ARG1152
3.422
GLU1154
3.722
LYS1156
3.207
HIS1157
3.382
PRO1158
3.133
PHE1161
3.207
LEU1162
3.179
ARG1163
3.165
THR1164
2.640
ARG1165
3.370
PHE1167
3.471
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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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