Brand  (β version)

PDB ID: 4FRS

Hetero Atom Contents

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hetatm:

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centroid:
interaction residue:

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Ligands
Code Name Link
0V6 (2z,6s)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4(1h)-one PoSSuM

Structure summary

Code : 4FRS   PDBj   RCSB PDB   PDBe
Header : Hydrolase/Hydrolase inhibitor
Title : Structure of BACE in complex with (S)-4-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium
Release Data : 2012-08-08
Compound :
mol_id molecule chains synonym
1 Beta-secretase 1 A,B 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
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:469008)
gene: BACE1, BACE, KIAA1149
expression_system_strain: BL21(DE3)
expression_system_plasmid: pET11a
Authors : Orth, P.
Keywords : Alzheimer's, Aspartyl protease, Hydrolase, Hydrolase-Hydrolase inhibitor complex
Exp. method : X-RAY DIFFRACTION ( 1.7000 Å )
Citation :

Discovery of an Orally Available, Brain Penetrant BACE1 Inhibitor That Affords Robust CNS A(beta) Reduction

Stamford, A.W.,Scott, J.D.,Li, S.W.  et al.
(2012)  ACS Med Chem Lett  3 : 897 - 902

PubMed: 23412139
DOI: 10.1021/ml3001165

Reaction

Chain : A, B
UniProt : P56817 (BACE1_HUMAN)
Reaction : Reaction=Broad endopeptidase specificity. Cleaves Glu-Val-Asn-Leu-|- Asp-Ala-Glu-Phe in the Swedish variant of Alzheimer's amyloid precursor protein.; EC=3.4.23.46; Evidence={ECO:0000269|PubMed:10677483};