Structure of PDB 8oxn Chain BBB Binding Site BS01

Receptor Information
>8oxn Chain BBB (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 BBB 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 W160 I192 H251
Binding residue
(residue number reindexed from 1)		W34 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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