Structure of PDB 1gqg Chain B Binding Site BS01

Receptor Information
>1gqg Chain B (length=334) Species: 34381 (Aspergillus japonicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLIVEDAPDHVRPYVIRHYSHARAVTVDTQLYRFYVTGPSSGYAFTLMGT
NAPHSDALGVLPHIHQKHYENFYCNKGSFQLWAQSGNETQQTRVLSSGDY
GSVPRNVTHTFQIQDPDTEMTGVIVPGGFEDLFYYLGTNATDTTHTPYIP
STISTLQSFDVYAELSFTPRTDTVNGTAPANTVWHTGANALASTAGDPYF
IANGWGPKYLNSQYGYQIVAPFVTATQAQDTNYTLSTISMSTTPSTVTVP
TWSFPGACAFQVQEGRVVVQIGDYAATELGSGDVAFIPGGVEFKYYSEAY
FSKVLFVSSGSDGLDQNLVNGGEEWSSVSFPADW
Ligand information
Ligand IDDCD
InChIInChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)
InChIKeyLMBWSYZSUOEYSN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04S=C(S)N(CC)CC
CACTVS 3.341CCN(CC)C(S)=S
OpenEye OEToolkits 1.5.0CCN(CC)C(=S)S
FormulaC5 H11 N S2
NameDIETHYLCARBAMODITHIOIC ACID
ChEMBLCHEMBL961
DrugBankDB02520
ZINCZINC000003633221
PDB chain1gqg Chain B 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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PDB1gqg 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
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y35 H66 F75 F114 F132
Binding residue
(residue number reindexed from 1)		Y32 H63 F72 F111 F129
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H66 H68 E73 H112
Catalytic site (residue number reindexed from 1) H63 H65 E70 H109
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:1gqg, PDBe:1gqg, PDBj:1gqg
PDBsum1gqg
PubMed12069585
UniProtQ7SIC2|QDOI_ASPJA Quercetin 2,3-dioxygenase

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