Structure of PDB 3i52 Chain A Binding Site BS02

Receptor Information
>3i52 Chain A (length=296) Species: 29760 (Vitis vinifera) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRVLIAGATGFIGQFVATASLDAHRPTYILARFKALEDKGAIIVYGLINE
QEAMEKILKEHEIDIVVSTVGGESILDQIALVKAMKAVGTIKRFLPSEFG
HDVNRADPVEPGLNMYREKRRVRQLVEESGIPFTYICCNSIASWPYYNNI
HPSEVLPPTDFFQIYGDGNVKAYFVAGTDIGKFTMKTVDDVRTLNKSVHF
RPSCNCLNINELASVWEKKIGRTLPRVTVTEDDLLAAAGENIIPQSVVAA
FTHDIFIKGCQVNFSIDGPEDVEVTTLYPEDSFRTVEECFGEYIVK
Ligand information
Ligand IDKXN
InChIInChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
InChIKeyPFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)O)O)O
OpenEye OEToolkits 1.5.0c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
ACDLabs 10.04Oc1ccc(cc1O)C3Oc2cc(O)cc(O)c2CC3O
CACTVS 3.341O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3
CACTVS 3.341O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3ccc(O)c(O)c3
FormulaC15 H14 O6
Name(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
ChEMBLCHEMBL311498
DrugBankDB14086
ZINCZINC000000119983
PDB chain3i52 Chain A Residue 501 [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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PDB3i52 Crystal structure and catalytic mechanism of leucoanthocyanidin reductase from Vitis vinifera.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		G93 E94 G121 H122 M136 Y137 I171 F272
Binding residue
(residue number reindexed from 1)		G72 E73 G100 H101 M115 Y116 I150 F251
Annotation score5
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:3i52, PDBe:3i52, PDBj:3i52
PDBsum3i52
PubMed20138891
UniProtQ4W2K4

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