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Ligands
Code Name Style Show Link
0B4 (6s)-2-amino-3,6-dimethyl-6-[(1r,2r)-2-phenylcyclopropyl]-5,6-dihydropyrimidin-4(3h)-one
DMS Dimethyl sulfoxide
GOL Glycerol
IOD Iodide ion
Non-standard Residues
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Code : 3WB5   PDBj   RCSB PDB   PDBe
Header : HYDROLASE
Title : Crystal Structure of beta secetase in complex with (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4,5,6-tetrahydropyrimidin-4-one
Release Data : 2013-10-02
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: ACTIVE PROTEASE DOMAIN, UNP residues 43-454
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: BACE1, BACE, KIAA1149
expression_system_strain: BL21(DE3)
expression_system_plasmid: pET28a
Authors : Yonezawa, S., Fujiwara, K., Yamamoto, T., Hattori, K., Yamakawa, H., Muto, C., Hosono, M., Tanaka, Y., Nakano, T., Takemoto, H., Arisawa, M., Shuto, S.
Keywords : PROTEASE 2, ASP2, MEMBRANE-ASSOCIATED ASPARTIC PROTEASE 2, MEMAPSIN-2, Hydrolase
Exp. method : X-RAY DIFFRACTION ( 2.5010 Å )
Citation :

Conformational restriction approach to beta-secretase (BACE1) inhibitors III: Effective investigation of the binding mode by combinational use of X-ray analysis, isothermal titration calorimetry and theoretical calculations

Yonezawa, S.,Fujiwara, K.,Yamamoto, T.  et al.
(2013)  Bioorg.Med.Chem.  21 : 6506 - 6522

PubMed: 24051074
DOI: 10.1016/j.bmc.2013.08.036

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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