Structure of PDB 1h1i Chain B Binding Site BS02

Receptor Information
>1h1i Chain B (length=346) Species: 34381 (Aspergillus japonicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSLIVEDAPDHVRPYVIRHYSHARAVTVDTQLYRFYVTGPSSGYAFTLMG
TNAPHSDALGVLPHIHQKHYENFYCNKGSFQLWAQSGNETQQTRVLSSGD
YGSVPRNVTHTFQIQDPDTEMTGVIVPGGFEDLFYYLGTNATDTTHTPYI
PSSSSSTTGPDSSTISTLQSFDVYAELSFTPRTDTVNGTAPANTVWHTGA
NALASTAGDPYFIANGWGPKYLNSQYGYQIVAPFVTATQAQDTNYTLSTI
SMSTTPSTVTVPTWSFPGACAFQVQEGRVVVQIGDYAATELGSGDVAFIP
GGVEFKYYSEAYFSKVLFVSSGSDGLDQNLVNGGEEWSSVSFPADW
Ligand information
Ligand IDQUE
InChIInChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
InChIKeyREFJWTPEDVJJIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
ACDLabs 10.04O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3O
FormulaC15 H10 O7
Name3,5,7,3',4'-PENTAHYDROXYFLAVONE;
QUERCETIN
ChEMBLCHEMBL50
DrugBankDB04216
ZINCZINC000003869685
PDB chain1h1i Chain B Residue 1356 [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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PDB1h1i Anaerobic Enzyme.Substrate Structures Provide Insight Into the Reaction Mechanism of the Copper- Dependent Quercetin 2,3-Dioxygenase.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		M51 V63 H66 H68 E73 F75 L135 F136 L139 P164 V177
Binding residue
(residue number reindexed from 1)		M49 V61 H64 H66 E71 F73 L133 F134 L137 P160 V173
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H66 H68 E73 H112
Catalytic site (residue number reindexed from 1) H64 H66 E71 H110
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:1h1i, PDBe:1h1i, PDBj:1h1i
PDBsum1h1i
PubMed12486225
UniProtQ7SIC2|QDOI_ASPJA Quercetin 2,3-dioxygenase

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