Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T87024 Target Info
Target Name Amyloid beta A4 protein (APP)
Synonyms Protease nexin-II; PreA4; PN-II; Cerebral vascular amyloid peptide; CVAP; Amyloid-beta precursor protein; Amyloid-beta A4 protein; Alzheimer disease amyloid protein; APPI; APP; AD1; ABPP; A4
Target Type Successful Target
Gene Name APP
Biochemical Class Amyloid beta-protein peptide
UniProt ID
A4_HUMAN
Ligand General Information  Top
Ligand 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 Ligand Info
Canonical SMILES C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)O
InChI 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
InChIKey NHYFNLFVNSLRES-YNVKLIFMSA-N
PubChem Compound ID 46890010
Drug Binding Sites of Target  Top
PDB ID: 2M9R      3D NMR structure of a complex between the amyloid beta peptide (1-40) and the polyphenol epsilon-viniferin glucoside
Method Solution NMR Resolution N.A. Mutation No [1]
PDB Sequence
DAEFRHDSGY
10
EVHHQKLVFF
20
AEDVGSNKGA
30
IIGLMVGGVV
40
Residue
Distance (Å)
TYR10
2.297
VAL12
2.309
GLN15
2.090
LYS16
4.167
LEU17
3.889
PHE19
2.617
Residue
Distance (Å)
SER26
3.430
ASN27
3.637
LYS28
2.155
GLY29
2.487
ILE31
4.905
PDB ID: 2M9S      3D NMR structure of a complex between the amyloid beta peptide (1-40) and the polyphenol epsilon-viniferin glucoside
Method Solution NMR Resolution N.A. Mutation No [1]
PDB Sequence
DAEFRHDSGY
10
EVHHQKLVFF
20
AEDVGSNKGA
30
IIGLMVGGVV
40
Residue
Distance (Å)
SER8
4.044
GLY9
2.699
TYR10
2.010
GLU11
2.720
VAL12
2.305
HIS13
2.336
Residue
Distance (Å)
HIS14
3.189
GLN15
2.807
PHE19
2.551
LYS28
2.403
ILE31
3.634
References  Top
REF 1 3D NMR structure of a complex between the amyloid beta peptide (1-40) and the polyphenol Epsilon-viniferin glucoside: implications in Alzheimer's disease. Biochim Biophys Acta. 2013 Nov;1830(11):5068-74.

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