Structure of PDB 8oxt Chain BBB Binding Site BS01

Receptor Information
>8oxt 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
DFRVIVPNWRGHGLSPSEVPDFGYQEQVKDALEILDQLGVETFLPVSHSH
GGWVLVELLEQAGPERAPRGIIMDWLMWAPKPDFAKSLTLLKDPERWREG
THGLFDVWLDGHDEKRVRHHLLEEMADYGYDCWGRSGRVIEDAYGRNGSP
MQMMANLTKTRPIRHIFSQPTEPEYEKINSDFAEQHPWFSYAKLGGPTAF
PAIDVPDRAAVHIREFATAIRQG
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 chain8oxt 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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PDB8oxt Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the alpha / beta-hydrolase fold.
Resolution2.003 Å
Binding residue
(original residue number in PDB)		W36 S101 H102 L143 W160 W185 I192
Binding residue
(residue number reindexed from 1)		W34 S99 H100 L141 W158 W183 I190
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8oxt, PDBe:8oxt, PDBj:8oxt
PDBsum8oxt
PubMed37799987
UniProtO31266|HOD_PAENT 1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase (Gene Name=hod)

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