Structure of PDB 8oxn Chain CCC Binding Site BS01

Receptor Information
>8oxn Chain CCC (length=273) Species: 211146 (Paenarthrobacter nitroguajacolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTYLHETLVFDNKLSYIDNQRDTDGPAILLLPGWCHDHRVYKYLIQELDA
DFRVIVPNWRGHGLSPSEVPDFGYQEQVKDALEILDQLGVETFLPVSHAH
GGWVLVELLEQAGPERAPRGIIMDWLMWAPKPDFAKSLTLLKDPERWREG
THGLFDVWLDGHDEKRVRHHLLEEMADYGYDCWGRSGRVIEDAYGRNGSP
MQMMANLTKTRPIRHIFSQPTEPEYEKINSDFAEQHPWFSYAKLGGPTHF
PAIDVPDRAAVHIREFATAIRQG
Ligand information
Ligand IDVFH
InChIInChI=1S/C10H9NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-6H,1H3,(H,11,12)
InChIKeyNWINIEGDLHHNLH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC1=CC(=O)c2ccccc2N1
FormulaC10 H9 N O
Name2-methyl-quinolin-4(1H)-one
ChEMBLCHEMBL1256109
DrugBank
ZINCZINC000018284312
PDB chain8oxn Chain CCC Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8oxn Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the alpha / beta-hydrolase fold.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W36 H38 A101 H102 W160 I192 H251
Binding residue
(residue number reindexed from 1)		W34 H36 A99 H100 W158 I190 H249
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8oxn, PDBe:8oxn, PDBj:8oxn
PDBsum8oxn
PubMed37799987
UniProtO31266|HOD_PAENT 1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase (Gene Name=hod)

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