Structure of PDB 7ot2 Chain B Binding Site BS02

Receptor Information
>7ot2 Chain B (length=487) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDFFD
AEIKKLGVENCYFPMFVSQSALEKEKTHVADFAPEVAWVTRSGKTELAEP
IAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLRTR
EFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEKEK
FAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGEK
QFAYQNSWGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGITNAL
SEEDKEALIAKCNDYRRRLLSVNIRVRADLRDNYSPGWKFNHWELKGVPI
RLEVGPRDMKSCQFVAVRRDTGEKLTVAENEAETKLQAILEDIQVTLFTR
ASEDLKTHMVVANTMEDFQKILDSGKIVQIPFCGEIDCEDWIKKTTARMG
AKSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY
Ligand information
Ligand ID1FI
InChIInChI=1S/C13H11F3N4O/c14-13(15,16)9-4-2-1-3-8(9)7-20-12-10(11(17)21)18-5-6-19-12/h1-6H,7H2,(H2,17,21)(H,19,20)
InChIKeyRMLXGTUJQFYZEY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNc2c(nccn2)C(=O)N)C(F)(F)F
CACTVS 3.385NC(=O)c1nccnc1NCc2ccccc2C(F)(F)F
FormulaC13 H11 F3 N4 O
Name3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7ot2 Chain B Residue 1602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ot2 Towards Novel 3-Aminopyrazinamide-Based Prolyl-tRNA Synthetase Inhibitors: In Silico Modelling, Thermal Shift Assay and Structural Studies.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		R1152 F1161 R1163 T1164 F1167 W1169 Q1237 G1238 G1239 T1276 R1278
Binding residue
(residue number reindexed from 1)		R137 F146 R148 T149 F152 W154 Q222 G223 G224 T261 R263
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ot2, PDBe:7ot2, PDBj:7ot2
PDBsum7ot2
PubMed34360555
UniProtP07814|SYEP_HUMAN Bifunctional glutamate/proline--tRNA ligase (Gene Name=EPRS1)

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