Structure of PDB 8oxn Chain DDD Binding Site BS01
Receptor Information
>8oxn Chain DDD (length=273) Species:
211146
(Paenarthrobacter nitroguajacolicus) [
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DTYLHETLVFDNKLSYIDNQRDTDGPAILLLPGWCHDHRVYKYLIQELDA
DFRVIVPNWRGHGLSPSEVPDFGYQEQVKDALEILDQLGVETFLPVSHAH
GGWVLVELLEQAGPERAPRGIIMDWLMWAPKPDFAKSLTLLKDPERWREG
THGLFDVWLDGHDEKRVRHHLLEEMADYGYDCWGRSGRVIEDAYGRNGSP
MQMMANLTKTRPIRHIFSQPTEPEYEKINSDFAEQHPWFSYAKLGGPTHF
PAIDVPDRAAVHIREFATAIRQG
Ligand information
Ligand ID
VFH
InChI
InChI=1S/C10H9NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-6H,1H3,(H,11,12)
InChIKey
NWINIEGDLHHNLH-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7
CC1=CC(=O)c2ccccc2N1
Formula
C10 H9 N O
Name
2-methyl-quinolin-4(1H)-one
ChEMBL
CHEMBL1256109
DrugBank
ZINC
ZINC000018284312
PDB chain
8oxn Chain DDD Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
8oxn
Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the alpha / beta-hydrolase fold.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
W36 H38 A101 H102 W160 W185 S188 I192 H251
Binding residue
(residue number reindexed from 1)
W34 H36 A99 H100 W158 W183 S186 I190 H249
Annotation score
1
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
PDBsum
8oxn
PubMed
37799987
UniProt
O31266
|HOD_PAENT 1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase (Gene Name=hod)
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