Structure of PDB 8i27 Chain A Binding Site BS01

Receptor Information
>8i27 Chain A (length=323) 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
ELSRMTENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQ
RFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLED
PKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELE
KQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEK
ASAHASRTLKAVYEAIGFVAKRH
Ligand information
Ligand IDO8C
InChIInChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
InChIKeyXDJAAZYHCCRJOK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COc1ccc(cc1)C#N
FormulaC8 H7 N O
Name4-methoxybenzenecarbonitrile
ChEMBLCHEMBL482278
DrugBank
ZINCZINC000000159092
PDB chain8i27 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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PDB8i27 An asymmetric structure of bacterial TrpRS supports the half-of-the-sites catalytic mechanism and facilitates antimicrobial screening.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		A89 G92 W93 N96 D127 V130
Binding residue
(residue number reindexed from 1)		A87 G90 W91 N94 D115 V118
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:8i27, PDBe:8i27, PDBj:8i27
PDBsum8i27
PubMed37070195
UniProtP00954|SYW_ECOLI Tryptophan--tRNA ligase (Gene Name=trpS)

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