Structure of PDB 3bxx Chain D Binding Site BS01

Receptor Information
>3bxx Chain D (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 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 chain3bxx Chain D Residue 338 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3bxx Structural evidence for the inhibition of grape dihydroflavonol 4-reductase by flavonols
Resolution2.9 Å
Binding residue
(original residue number in PDB)		S14 G15 F16 I17 V36 R37 K44 D64 L65 V84 A85 T86 T126 K167 P190 L192 V193 S205
Binding residue
(residue number reindexed from 1)		S9 G10 F11 I12 V31 R32 K39 D59 L60 V79 A80 T81 T121 K162 P185 L187 V188 S200
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: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)

[Back to BioLiP]