Structure of PDB 8fen Chain A Binding Site BS02

Receptor Information
>8fen Chain A (length=326) Species: 38727 (Panicum virgatum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAAKGPVVVTGAAGFVGSWLVRKLLRAGYAVRATVRDPANVGKTKPLLDL
PGAAERLSIWKADLTEEGSFDDAIKGCTGVFHVATPMDFESKDPENEVIK
PTVEGVLSIMRACKEAGTVRRVVFTSTAGAVNVEERQKPVYDENNWSDVD
FCRRVKMTGWMYFVSKTLADKAAIAYAAEHGMDLISVIPPLVIGPFISAG
MPPSLLTALALITGNEPHYSILKQVQFVHLDDLCDAEIFLFEHPAAAGRY
VCSSHATTIHGLAAMLRERYPEYRIPERFRGIDDGDLQPVHFSSKKLLDL
GFAFKYTVEDMYDAAIRTCREKGLIP
Ligand information
Ligand IDDQH
InChIInChI=1S/C15H12O7/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/h1-5,14-19,21H/t14-,15+/m0/s1
InChIKeyCXQWRCVTCMQVQX-LSDHHAIUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1[C@@H]2[C@H](C(=O)c3c(cc(cc3O2)O)O)O)O)O
CACTVS 3.341O[CH]1[CH](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3
ACDLabs 10.04O=C2c3c(OC(c1ccc(O)c(O)c1)C2O)cc(O)cc3O
CACTVS 3.341O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3
OpenEye OEToolkits 1.5.0c1cc(c(cc1C2C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
FormulaC15 H12 O7
Name(2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE;
(2R,3R)-TRANS-DIHYDROQUERCETIN
ChEMBLCHEMBL66
DrugBankDB02224
ZINCZINC000100018343
PDB chain8fen Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fen Structural Similarities and Overlapping Activities among Dihydroflavonol 4-Reductase, Flavanone 4-Reductase, and Anthocyanidin Reductase Offer Metabolic Flexibility in the Flavonoid Pathway.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		T143 A144 G145 N148 Y178 L207 Q242
Binding residue
(residue number reindexed from 1)		T127 A128 G129 N132 Y162 L191 Q226
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:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
Biological Process
GO:0009813 flavonoid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:8fen, PDBe:8fen, PDBj:8fen
PDBsum8fen
PubMed37762209
UniProtA0A8T0SQV2

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