Structure of PDB 3bxx Chain C Binding Site BS03

Receptor Information
>3bxx Chain C (length=324) Species: 29760 (Vitis vinifera) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETVCVTGASGFIGSWLVMRLLERGYTVRATVRDPTNVKKVKHLLDLPKAE
THLTLWKADLADEGSFDEAIKGCTGVFHVATPMDFESKDPENEVIKPTIE
GMLGIMKSCAAAKTVRRLVFTSSAGTVNIQEHQLPVYDESCWSDMEFCRA
KKMTAWMYFVSKTLAEQAAWKYAKENNIDFITIIPTLVVGPFIMSSMPPS
LITALSPITGNEAHYSIIRQGQFVHLDDLCNAHIYLFENPKAEGRYICSS
HDCIILDLAKMLREKYPEYNIPTEFKGVDENLKSVCFSSKKLTDLGFEFK
YSLEDMFTGAVDTCRAKGLLPPSH
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 chain3bxx Chain C Residue 342 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bxx Structural evidence for the inhibition of grape dihydroflavonol 4-reductase by flavonols
Resolution2.9 Å
Binding residue
(original residue number in PDB)		S128 G130 Y163 F164 P204
Binding residue
(residue number reindexed from 1)		S123 G125 Y158 F159 P199
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.219: dihydroflavanol 4-reductase.
1.1.1.234: flavanone 4-reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0045552 dihydrokaempferol 4-reductase activity
GO:0047890 flavanone 4-reductase activity
Biological Process
GO:0009718 anthocyanin-containing compound biosynthetic process
GO:0009813 flavonoid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3bxx, PDBe:3bxx, PDBj:3bxx
PDBsum3bxx
PubMed18645237
UniProtP51110|DFRA_VITVI Dihydroflavonol 4-reductase (Gene Name=DFR)

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