Structure of PDB 8i1y Chain A Binding Site BS01

Receptor Information
>8i1y Chain A (length=326) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQD
AQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFG
ELSRMTQAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDI
AQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLL
EDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPE
LEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGA
EKASAHASRTLKAVYEAIGFVAKRHH
Ligand information
Ligand IDO7L
InChIInChI=1S/C7H5NOS/c1-5(9)7-3-2-6(4-8)10-7/h2-3H,1H3
InChIKeyVSHPLUBHIUFLES-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)c1ccc(s1)C#N
CACTVS 3.385CC(=O)c1sc(cc1)C#N
FormulaC7 H5 N O S
Name5-ethanoylthiophene-2-carbonitrile
ChEMBLCHEMBL1650234
DrugBank
ZINCZINC000000128854
PDB chain8i1y Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8i1y An asymmetric structure of bacterial TrpRS supports the half-of-the-sites catalytic mechanism and facilitates antimicrobial screening.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		A89 G92 W93 D127 L131
Binding residue
(residue number reindexed from 1)		A87 G90 W91 D117 L121
Annotation score1
Enzymatic activity
Enzyme Commision number 6.1.1.2: tryptophan--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004830 tryptophan-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006436 tryptophanyl-tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8i1y, PDBe:8i1y, PDBj:8i1y
PDBsum8i1y
PubMed37070195
UniProtP00954|SYW_ECOLI Tryptophan--tRNA ligase (Gene Name=trpS)

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