Structure of PDB 3bxx Chain F Binding Site BS02
Receptor Information
>3bxx Chain F (length=324) Species:
29760
(Vitis vinifera) [
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ETVCVTGASGFIGSWLVMRLLERGYTVRATVRDPTNVKKVKHLLDLPKAE
THLTLWKADLADEGSFDEAIKGCTGVFHVATPMDFESKDPENEVIKPTIE
GMLGIMKSCAAAKTVRRLVFTSSAGTVNIQEHQLPVYDESCWSDMEFCRA
KKMTAWMYFVSKTLAEQAAWKYAKENNIDFITIIPTLVVGPFIMSSMPPS
LITALSPITGNEAHYSIIRQGQFVHLDDLCNAHIYLFENPKAEGRYICSS
HDCIILDLAKMLREKYPEYNIPTEFKGVDENLKSVCFSSKKLTDLGFEFK
YSLEDMFTGAVDTCRAKGLLPPSH
Ligand information
Ligand ID
QUE
InChI
InChI=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
InChIKey
REFJWTPEDVJJIY-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.341
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
OpenEye OEToolkits 1.5.0
c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
ACDLabs 10.04
O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3O
Formula
C15 H10 O7
Name
3,5,7,3',4'-PENTAHYDROXYFLAVONE;
QUERCETIN
ChEMBL
CHEMBL50
DrugBank
DB04216
ZINC
ZINC000003869685
PDB chain
3bxx Chain F Residue 341 [
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Receptor-Ligand Complex Structure
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PDB
3bxx
Structural evidence for the inhibition of grape dihydroflavonol 4-reductase by flavonols
Resolution
2.9 Å
Binding residue
(original residue number in PDB)
S128 A129 G130 N133 L192 P204 S205 T208 Q227
Binding residue
(residue number reindexed from 1)
S123 A124 G125 N128 L187 P199 S200 T203 Q222
Annotation score
1
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
PDBsum
3bxx
PubMed
18645237
UniProt
P51110
|DFRA_VITVI Dihydroflavonol 4-reductase (Gene Name=DFR)
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