Structure of PDB 7ot3 Chain A Binding Site BS02

Receptor Information
>7ot3 Chain A (length=496) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDFF
DAEIKKLGVENCYFPMFVSQSALEKEKTHVADFAPEVAWVTRSGKTELAE
PIAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLRT
REFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEKE
KFAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGE
KQFAYQNSWGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGNALS
EEDKEALIAKCNDYRRRLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIR
LEVGPRDMKSCQFVAVRRDTGEKLTVAENEAETKLQAILEDIQVTLFTRA
SEDLKTHMVVANTMEDFQKILDSGKIVQIPFCGEIDCEDWIKKTTARDQD
LEPGAPSMGAKSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY
Ligand information
Ligand ID0W4
InChIInChI=1S/C19H16Cl2N4O/c20-15-7-3-1-5-13(15)11-24-18-17(22-9-10-23-18)19(26)25-12-14-6-2-4-8-16(14)21/h1-10H,11-12H2,(H,23,24)(H,25,26)
InChIKeyODVHBUXWRYPLHQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNc2c(nccn2)C(=O)NCc3ccccc3Cl)Cl
CACTVS 3.385Clc1ccccc1CNC(=O)c2nccnc2NCc3ccccc3Cl
FormulaC19 H16 Cl2 N4 O
Name~{N}-[(2-chlorophenyl)methyl]-3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7ot3 Chain A Residue 1602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ot3 Towards Novel 3-Aminopyrazinamide-Based Prolyl-tRNA Synthetase Inhibitors: In Silico Modelling, Thermal Shift Assay and Structural Studies.
Resolution2.53 Å
Binding residue
(original residue number in PDB)		R1152 E1154 K1156 F1161 L1162 R1163 T1164 R1165 F1167 W1169 Q1237 G1238 G1239 T1276 R1278
Binding residue
(residue number reindexed from 1)		R138 E140 K142 F147 L148 R149 T150 R151 F153 W155 Q223 G224 G225 T262 R264
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:7ot3, PDBe:7ot3, PDBj:7ot3
PDBsum7ot3
PubMed34360555
UniProtP07814|SYEP_HUMAN Bifunctional glutamate/proline--tRNA ligase (Gene Name=EPRS1)

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