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 | Halofuginone | Ligand Info | |||
| Canonical SMILES | C1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O | ||||
| InChI | 1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m1/s1 | ||||
| InChIKey | LVASCWIMLIKXLA-CABCVRRESA-N | ||||
| PubChem Compound ID | 456390 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4K88 Crystal structure of human prolyl-tRNA synthetase (halofuginone bound form) | ||||||
| Method | X-ray diffraction | Resolution | 2.62 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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| PDB ID: 4HVC Crystal structure of human prolyl-tRNA synthetase in complex with halofuginone and ATP analogue | ||||||
| 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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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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| 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. | ||||
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