Structure of PDB 2m9s Chain A Binding Site BS01

Receptor Information
>2m9s 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 chain2m9s 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

[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]
PDB2m9s 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)		G9 Y10 E11 H13 Q15 F19
Binding residue
(residue number reindexed from 1)		G9 Y10 E11 H13 Q15 F19
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:2m9s, PDBe:2m9s, PDBj:2m9s
PDBsum2m9s
PubMed23830862
UniProtP05067|A4_HUMAN Amyloid-beta precursor protein (Gene Name=APP)

[Back to BioLiP]