Brand  (β version)

PDB ID: 6JSN

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Ligands
Code Name Style Show Link
C7O N-[3-[(5r)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$L^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide PoSSuM
GOL Glycerol PoSSuM
IOD Iodide ion PoSSuM
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Structure summary

Code : 6JSN   PDBj   RCSB PDB   PDBe
Header : HYDROLASE
Title : Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide
Release Data : 2019-08-28
Compound :
mol_id molecule chains synonym
1 Beta-secretase 1 A Aspartyl protease 2,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:562)
gene: BACE1, BACE, KIAA1149
Authors : Fujimoto, K., Matsuoka, E., Asada, N., Tadano, G., Yamamoto, T., Nakahara, K., Fuchino, K., Ito, H., Kanegawa, N., Moechars, D., Gijsen, H.J.M., Kusakabe, K.I.
Keywords : GS-hBACE1(43-454), HYDROLASE
Exp. method : X-RAY DIFFRACTION ( 2.6000 Å )
Citation :

Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.

Fujimoto, K.,Matsuoka, E.,Asada, N.  et al.
(2019)  J.Med.Chem.  62 : 5080 - 5095

PubMed: 31021626
DOI: 10.1021/acs.jmedchem.9b00309

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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