Structure of PDB 3i6q Chain A Binding Site BS01

Receptor Information
>3i6q Chain A (length=291) Species: 29760 (Vitis vinifera) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRVLIAGATGFIGQFVATASLDAHRPTYILARFKALEDKGAIIVYGLINE
QEAMEKILKEHEIDIVVSTVGGESILDQIALVKAMKAVGTIKRFLPSEFG
HDVNRADPVEPGLNMYREKRRVRQLVEESGIPFTYICCNSIASWPYYNNV
LPPTDFFQIYGDGNVKAYFVAGTDIGKFTMKTVDDVRTLNKSVHFRPSCN
CLNINELASVWEKKIGRTLPRVTVTEDDLLAAAGENIIPQSVVAAFTHDI
FIKGCQVNFSIDGPEDVEVTTLYPEDSFRTVEECFGEYIVK
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain3i6q Chain A Residue 360 [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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PDB3i6q Crystal structure and catalytic mechanism of leucoanthocyanidin reductase from Vitis vinifera.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		G17 T19 G20 F21 I22 R42 L68 I69 T90 V91 G92 S118 F120 K140 N160 I162
Binding residue
(residue number reindexed from 1)		G7 T9 G10 F11 I12 R32 L47 I48 T69 V70 G71 S97 F99 K119 N139 I141
Annotation score4
Enzymatic activity
Enzyme Commision number 1.17.1.3: leucoanthocyanidin reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0033788 leucoanthocyanidin reductase activity

View graph for
Molecular Function
External links
PDB RCSB:3i6q, PDBe:3i6q, PDBj:3i6q
PDBsum3i6q
PubMed20138891
UniProtQ4W2K4

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