Structure of PDB 2wj6 Chain B Binding Site BS01

Receptor Information
>2wj6 Chain B (length=274) Species: 211146 (Paenarthrobacter nitroguajacolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDTYLHETLVFDNKLSYIDNQRDTDGPAILLLPGWCHDHRVYKYLIQELD
ADFRVIVPNWRGHGLSPSEVPDFGYQEQVKDALEILDQLGVETFLPVSHS
HGGWVLVELLEQAGPERAPRGIIMDWLMWAPKPDFAKSLTLLKDPERWRE
GTHGLFDVWLDGHDEKRVRHHLLEEMADYGYDCWGRSGRVIEDAYGRNGS
PMQMMANLTKTRPIRHIFSQPTEPEYEKINSDFAEQHPWFSYAKLGGPTH
FPAIDVPDRAAVHIREFATAIRQG
Ligand information
Ligand IDZZ8
InChIInChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyQSACCXVHEVWNMX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(Nc1ccccc1C(=O)O)C
CACTVS 3.352CC(=O)Nc1ccccc1C(O)=O
OpenEye OEToolkits 1.6.1CC(=O)Nc1ccccc1C(=O)O
FormulaC9 H9 N O3
Name2-(ACETYLAMINO)BENZOIC ACID;
N-ACETYLANTHRANILATE
ChEMBL
DrugBank
ZINCZINC000000037858
PDB chain2wj6 Chain B Residue 1282 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wj6 Structural Basis for Cofactor-Independent Dioxygenation of N-Heteroaromatic Compounds at the {Alpha}/{Beta}-Hydrolase Fold.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W36 H38 H100 S101 H102 W160 W185 S188 I192 H251
Binding residue
(residue number reindexed from 1)		W35 H37 H99 S100 H101 W159 W184 S187 I191 H250
Annotation score3
Enzymatic activity
Enzyme Commision number 1.13.11.48: 3-hydroxy-2-methylquinolin-4-one 2,4-dioxygenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0050586 3-hydroxy-2-methylquinolin-4-one 2,4-dioxygenase activity
GO:0051213 dioxygenase activity
Biological Process
GO:0009056 catabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2wj6, PDBe:2wj6, PDBj:2wj6
PDBsum2wj6
PubMed20080731
UniProtO31266|HOD_PAENT 1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase (Gene Name=hod)

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