Brand  (β version)

PDB ID: 4DH6

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Ligands
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0KN (2r)-N-[(2s,3r)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-B]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide PoSSuM
GOL Glycerol PoSSuM
IOD Iodide ion PoSSuM
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Structure summary

Code : 4DH6   PDBj   RCSB PDB   PDBe
Header : HYDROLASE/HYDROLASE INHIBITOR
Title : Structure of Bace-1 (Beta-Secretase) in Complex with (2R)-N-((2S,3R)-1-(benzo[D][1,3]dioxol-5-yl)-3-hydroxy-4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-B]pyridine]-4'-ylamino)butan-2-yl)-2-methoxypropanamide
Release Data : 2012-04-18
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: UNP residues 43-453
mutation: R-5K, R-4K
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: BACE1, BACE, KIAA1149
Authors : Sickmier, E.A.
Keywords : Bace-1, Beta-Secretase, Aspartyl protease, HYDROLASE-HYDROLASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 2.5000 Å )
Citation :

Design and preparation of a potent series of hydroxyethylamine containing beta-secretase inhibitors that demonstrate robust reduction of central beta-amyloid.

Weiss, M.M.,Williamson, T.,Babu-Khan, S.  et al.
(2012)  J.Med.Chem.  55 : 9009 - 9024

PubMed: 22468639
DOI: 10.1021/jm300119p

Reaction

Chain : A
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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