Brand  (β version)

color scheme of protein:

hetatm:

x
information
centroid:
interaction residue:

chain:

Ligands
Code Name Link
0GU (3r,4s,5s)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-trifluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl)methyl]tetrahydro-2h-thiopyran-4-ol 1,1-dioxide
IOD Iodide ion
Code : 4D85   PDBj   RCSB PDB   PDBe
Header : Hydrolase/Hydrolase inhibitor
Title : Crystal Structure of Human Beta Secretase in Complex with NVP-BVI151
Release Data : 2012-11-21
Compound :
mol_id molecule chains synonym
1 Beta-secretase 1 A Aspartyl protease 2, ASP2, Asp 2, Beta-site amyloid precursor protein cleaving enzyme 1, Beta-site APP cleaving enzyme 1, Memapsin-2, Membrane-associated aspartic protease 2
ec: 3.4.23.46
fragment: Catalytic domain (unp residues 48-453)
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:469008)
gene: BACE, BACE1, KIAA1149
expression_system_strain: BL21(DE3)
expression_system_vector_type: plasmid
expression_system_plasmid: pET24
Authors : Rondeau, J.M., Bourgier, E.
Keywords : Beta-Secretase, Memapsin2, Bace1, Aspartic Proteinase, Alzheimer's disease, Enzyme inhibitor complex, Structure-based drug design, Hydrolase, Hydrolase-Hydrolase inhibitor complex
Exp. method : X-RAY DIFFRACTION ( 2.6500 Å )
Citation :

Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides

Rueeger, H.,Lueoend, R.,Rogel, O.  et al.
(2012)  J.Med.Chem.  55 : 3364 - 3386

PubMed: 22380629
DOI: 10.1021/jm300069y

Structure-Based Design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors

Rueeger, H.,Rondeau, J.M.,McCarthy, C.  et al.
(2011)  Bioorg.Med.Chem.Lett.  21 : 1942 - 1947

Chain : A
UniProt : P56817 (BACE1_HUMAN)
Reaction : Broad endopeptidase specificity. Cleaves Glu- Val-Asn-Leu-|-Asp-Ala-Glu-Phe in the Swedish variant of Alzheimer's amyloid precursor protein.