Brand  (β version)

PDB ID: 4DI2

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Ligands
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0K9 (2r)-N-{(2s,3r)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-B]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide PoSSuM
GOL Glycerol PoSSuM
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Structure summary

Code : 4DI2   PDBj   RCSB PDB   PDBe
Header : HYDROLASE/HYDROLASE INHIBITOR
Title : Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37
Release Data : 2012-10-10
Compound :
mol_id molecule chains synonym
1 Beta-secretase 1 A,B,C 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 43-453)
mutation: R56K, R57K
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: BACE, BACE1, KIAA1149
Authors : Whittington, D.A., Long, A.M.
Keywords : memapsin-2, Alzheimer's disease, protease, beta-site amyloid precursor protein cleaving enzyme 1, APP, HYDROLASE-HYDROLASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 2.00 Å )
Citation :

Design and synthesis of potent, orally efficacious hydroxyethylamine derived beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors.

Dineen, T.A.,Weiss, M.M.,Williamson, T.  et al.
(2012)  J.Med.Chem.  55 : 9025 - 9044

PubMed: 22468684
DOI: 10.1021/jm300118s

Reaction

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