Structure of PDB 8i2l Chain A Binding Site BS01

Receptor Information
>8i2l Chain A (length=325) 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
EKASAHASRTLKAVYEAIGFVAKRH
Ligand information
Ligand IDCLW
InChIInChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
InChIKeyTZFWDZFKRBELIQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Clc1ccc2OC(=O)Nc2c1
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)NC(=O)O2
ACDLabs 10.04Clc2cc1c(OC(=O)N1)cc2
FormulaC7 H4 Cl N O2
NameCHLORZOXAZONE;
5-CHLORO-2-BENZOXAZOLONE
ChEMBLCHEMBL1371
DrugBankDB00356
ZINCZINC000084843283
PDB chain8i2l Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8i2l 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 L131
Binding residue
(residue number reindexed from 1)		A87 G90 W91 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:8i2l, PDBe:8i2l, PDBj:8i2l
PDBsum8i2l
PubMed37070195
UniProtP00954|SYW_ECOLI Tryptophan--tRNA ligase (Gene Name=trpS)

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