Brand  (β version)

PDB ID: 6JT3

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Ligands
Code Name Style Show Link
C83 N-[3-[(4r,5r,6r)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide PoSSuM
DMS Dimethyl sulfoxide PoSSuM
GOL Glycerol PoSSuM
IOD Iodide ion PoSSuM
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Structure summary

Code : 6JT3   PDBj   RCSB PDB   PDBe
Header : HYDROLASE
Title : Crystal Structure of BACE1 in complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide
Release Data : 2019-10-30
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 : Tadano, G., Komano, K., Yoshida, S., Suzuki, S., Nakahara, K., Fuchino, K., Fujimoto, K., Matsuoka, E., Yamamoto, T., Asada, N., Ito, H., Sakaguchi, G., Kanegawa, N., Kido, Y., Ando, S., Fukushima, T., Teisman, A., Urmaliya, V., Dhuyvetter, D., Borghys, H., Bergh, A.V.D., Austin, N., Gijsen, H.J.M., Yamano, Y., Iso, Y., Kusakabe, K.I.
Keywords : GS-hBACE1(43-454), HYDROLASE
Exp. method : X-RAY DIFFRACTION ( 2.4000 Å )
Citation :

Discovery of an Extremely Potent Thiazine-Based beta-Secretase Inhibitor with Reduced Cardiovascular and Liver Toxicity at a Low Projected Human Dose.

Tadano, G.,Komano, K.,Yoshida, S.  et al.
(2019)  J.Med.Chem.  62 : 9331 - 9337

PubMed: 31549838
DOI: 10.1021/acs.jmedchem.9b01140

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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