Structure of PDB 3i6i Chain A Binding Site BS01

Receptor Information
>3i6i Chain A (length=302) Species: 29760 (Vitis vinifera) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRVLIAGATGFIGQFVATASLDAHRPTYILARPGPRSPSKAKIFKALEDK
GAIIVYGLINEQEAMEKILKEHEIDIVVSTVGGESILDQIALVKAMKAVG
TIKRFLPSEFGHDVNRADPVEPGLNMYREKRRVRQLVEESGIPFTYICCN
SIASWPYYNNVLPPTDFFQIYGDGNVKAYFVAGTDIGKFTMKTVDDVRTL
NKSVHFRPSCNCLNINELASVWEKKIGRTLPRVTVTEDDLLAAAGENIIP
QSVVAAFTHDIFIKGCQVNFSIDGPEDVEVTTLYPEDSFRTVEECFGEYI
VK
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 chain3i6i Chain A Residue 350 [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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PDB3i6i Crystal structure and catalytic mechanism of leucoanthocyanidin reductase from Vitis vinifera.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		G17 T19 G20 F21 I22 R42 L68 I69 T90 V91 G92 S95 S118 E119 F120 K140 N160
Binding residue
(residue number reindexed from 1)		G7 T9 G10 F11 I12 R32 L58 I59 T80 V81 G82 S85 S108 E109 F110 K130 N150
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:3i6i, PDBe:3i6i, PDBj:3i6i
PDBsum3i6i
PubMed20138891
UniProtQ4W2K4

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