Structure of PDB 7x09 Chain A Binding Site BS02

Receptor Information
>7x09 Chain A (length=468) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDFFD
AEIKKLGVENCYFPMFVSQSALEKPEVAWVTRSGKTELAEPIAIRPTSET
VMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLRTREFLWQEGHS
AFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEKEKFAGGDYTTT
IEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGEKQFAYQNSWG
LTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCSEEDKEALIAKCNDY
RRRLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIRLEVGPRDMKSCQFV
AVRRDTGEKLTVAENEAETKLQAILEDIQVTLFTRASEDLKTHMVVANTM
EDFQKILDSGKIVQIPFCGEIDCEDWIKKTTASMGAKSLCIPFKPLCELK
CVCGKNPAKYYTLFGRSY
Ligand information
Ligand IDJE6
InChIInChI=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
InChIKeyFLWLQSFDWRRFDA-JOCHJYFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(cc(NC(=O)Cc2ccccc2)n1)N3CC[C@@](C#N)(C4CC4)C3=O
CACTVS 3.385Cc1cc(cc(NC(=O)Cc2ccccc2)n1)N3CC[C](C#N)(C4CC4)C3=O
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)NC(=O)Cc2ccccc2)N3CCC(C3=O)(C#N)C4CC4
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)NC(=O)Cc2ccccc2)N3CC[C@@](C3=O)(C#N)C4CC4
FormulaC22 H22 N4 O2
Name~{N}-[4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-6-methyl-pyridin-2-yl]-2-phenyl-ethanamide
ChEMBL
DrugBank
ZINC
PDB chain7x09 Chain A Residue 1902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7x09 Crystal structure of Homo sapiens Prolyl-tRNA synthetase (HsPRS) with double inhibitors (HF and L95)
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E1154 K1156 R1163 T1164 F1167 Q1237 G1239 G1274 T1276 R1278
Binding residue
(residue number reindexed from 1)		E130 K132 R139 T140 F143 Q213 G215 G250 T252 R254
Annotation score1
Enzymatic activity
Enzyme Commision number 6.1.1.15: proline--tRNA ligase.
6.1.1.17: glutamate--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004827 proline-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006418 tRNA aminoacylation for protein translation
GO:0006433 prolyl-tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7x09, PDBe:7x09, PDBj:7x09
PDBsum7x09
PubMed
UniProtP07814|SYEP_HUMAN Bifunctional glutamate/proline--tRNA ligase (Gene Name=EPRS1)

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