Structure of PDB 8fen Chain A Binding Site BS01

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 IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain8fen Chain A Residue 401 [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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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)		G30 F31 V32 R52 K59 D79 L80 V99 A100 T101 T141 S142 T143 Y178 K182 P205 P206 V208 S220
Binding residue
(residue number reindexed from 1)		G14 F15 V16 R36 K43 D63 L64 V83 A84 T85 T125 S126 T127 Y162 K166 P189 P190 V192 S204
Annotation score4
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

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

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