Structure of PDB 1gqh Chain A Binding Site BS01

Receptor Information
>1gqh Chain A (length=341) Species: 34381 (Aspergillus japonicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSSLIVEDAPDHVRPYVIRHYSHARAVTVDTQLYRFYVTGPSSGYAFTLM
GTNAPHSDALGVLPHIHQKHYENFYCNKGSFQLWAQSGNETQQTRVLSSG
DYGSVPRNVTHTFQIQDPDTEMTGVIVPGGFEDLFYYLGTNATDTTHTPY
IPSGPDSSTISTLQSFDVYAELSFTPRTDTVNGTAPANTVWHTGANALAS
TAGDPYFIANGWGPKYLNSQYGYQIVAPFVTATQAQDTNYTLSTISMSTT
PSTVTVPTWSFPGACAFQVQEGRVVVQIGDYAATELGSGDVAFIPGGVEF
KYYSEAYFSKVLFVSSGSDGLDQNLVNGGEEWSSVSFPADW
Ligand information
Ligand IDKOJ
InChIInChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
InChIKeyBEJNERDRQOWKJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCC1=CC(=O)C(=CO1)O
OpenEye OEToolkits 1.5.0C1=C(OC=C(C1=O)O)CO
ACDLabs 10.04O=C1C=C(OC=C1O)CO
FormulaC6 H6 O4
Name5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE
ChEMBLCHEMBL287556
DrugBankDB01759
ZINCZINC000013831818
PDB chain1gqh Chain A Residue 1351 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1gqh Functional Analysis of the Copper-Dependent Quercetin 2,3-Dioxygenase.1.Ligand-Induced Coordination Changes Probed by X-Ray Crystallography: Inhibition, Ordering Effect and Mechanistic Insights
Resolution2.15 Å
Binding residue
(original residue number in PDB)		H66 H68 E73 F75 H112 F114 F136
Binding residue
(residue number reindexed from 1)		H65 H67 E72 F74 H111 F113 F135
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H66 H68 E73 H112
Catalytic site (residue number reindexed from 1) H65 H67 E72 H111
Enzyme Commision number 1.13.11.24: quercetin 2,3-dioxygenase.
Gene Ontology
Molecular Function
GO:0008127 quercetin 2,3-dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity

View graph for
Molecular Function
External links
PDB RCSB:1gqh, PDBe:1gqh, PDBj:1gqh
PDBsum1gqh
PubMed12069585
UniProtQ7SIC2|QDOI_ASPJA Quercetin 2,3-dioxygenase

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