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 | N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-6-methylpyridin-2-yl]-2-phenylacetamide | Ligand Info | |||
| Canonical SMILES | CC1=CC(=CC(=N1)NC(=O)CC2=CC=CC=C2)N3CCC(C3=O)(C#N)C4CC4 | ||||
| InChI | 1S/C22H22N4O2/c1-15-11-18(26-10-9-22(14-23,21(26)28)17-7-8-17)13-19(24-15)25-20(27)12-16-5-3-2-4-6-16/h2-6,11,13,17H,7-10,12H2,1H3,(H,24,25,27)/t22-/m1/s1 | ||||
| InChIKey | FLWLQSFDWRRFDA-JOCHJYFZSA-N | ||||
| PubChem Compound ID | 150183269 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7F98 Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L95 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 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 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
|
|||||
|
|
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
|
|||||
| PDB ID: 7F9B Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L95 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 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 VIIPCGEEDK1320 EALIAKCNDY 1330 RRRLLSVNIR1340 VRADLRDNYS1350 PGWKFNHWEL1360 KGVPIRLEVG1370 PRDMKSCQFV 1380 AVRRDTGEKL1390 TVAENEAETK1400 LQAILEDIQV1410 TLFTRASEDL1420 KTHMVVANTM 1430 EDFQKILDSG1440 KIVQIPFCGE1450 IDCEDWIKKT1460 TAMGAKSLCI1481 PFKPLCELQP 1491 GAKCVCGKNP1501 AKYYTLFGRS1511 Y
|
|||||
|
|
GLU1100
4.981
ARG1152
3.453
GLU1154
3.730
LYS1156
3.625
HIS1157
3.729
PRO1158
3.995
PHE1161
3.217
LEU1162
3.801
ARG1163
3.491
THR1164
2.990
ARG1165
4.006
|
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| 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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