Structure of PDB 3bxx Chain A Binding Site BS02

Receptor Information
>3bxx Chain A (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 A Residue 342 [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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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
Binding residue
(residue number reindexed from 1)		S123 G125 Y158 F159
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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