Structure of PDB 2m9r Chain A Binding Site BS01

Receptor Information
>2m9r Chain A (length=40) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVV
Ligand information
Ligand ID23Y
InChIInChI=1S/C34H32O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-25-13-19(4-1-17-2-7-21(36)8-3-17)28-26(15-25)44-33(18-5-9-22(37)10-6-18)29(28)20-11-23(38)14-24(39)12-20/h1-15,27,29-42H,16H2/b4-1+/t27-,29+,30-,31+,32-,33-,34-/m1/s1
InChIKeyNHYFNLFVNSLRES-YNVKLIFMSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(c4cc5OC(c1ccc(O)cc1)C(c2cc(O)cc(O)c2)c5c(\C=C\c3ccc(O)cc3)c4)C6OC(C(O)C(O)C6O)CO
OpenEye OEToolkits 1.7.6c1cc(ccc1C=Cc2cc(cc3c2C(C(O3)c4ccc(cc4)O)c5cc(cc(c5)O)O)OC6C(C(C(C(O6)CO)O)O)O)O
OpenEye OEToolkits 1.7.6c1cc(ccc1/C=C/c2cc(cc3c2[C@@H]([C@H](O3)c4ccc(cc4)O)c5cc(cc(c5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
CACTVS 3.385OC[C@H]1O[C@@H](Oc2cc3O[C@@H]([C@@H](c4cc(O)cc(O)c4)c3c(/C=C/c5ccc(O)cc5)c2)c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.385OC[CH]1O[CH](Oc2cc3O[CH]([CH](c4cc(O)cc(O)c4)c3c(C=Cc5ccc(O)cc5)c2)c6ccc(O)cc6)[CH](O)[CH](O)[CH]1O
FormulaC34 H32 O11
Name(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl beta-D-glucopyranoside;
POLYPHENOL EPSILON-VINIFERIN GLUCOSIDE
ChEMBLCHEMBL1082598
DrugBank
ZINCZINC000049775729
PDB chain2m9r Chain A Residue 101 [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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PDB2m9r 3D NMR structure of a complex between the amyloid beta peptide (1-40) and the polyphenol epsilon-viniferin glucoside: Implications in Alzheimer's disease.
ResolutionN/A
Binding residue
(original residue number in PDB)		Y10 Q15 F19
Binding residue
(residue number reindexed from 1)		Y10 Q15 F19
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:2m9r, PDBe:2m9r, PDBj:2m9r
PDBsum2m9r
PubMed23830862
UniProtP05067|A4_HUMAN Amyloid-beta precursor protein (Gene Name=APP)

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