5HTZ

BACE1 in complex with (S)-5-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-2,5-dimethyl-1,2,4-thiadiazinan-3-iminium 1,1-dioxide

Summary for 5HTZ

• Entry DOI: 10.2210/pdb5htz/pdb
• Related: 5HU0 5HU1
• Descriptor: Beta-secretase 1, (3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide (3 entities in total)
• Functional Keywords: alzheimer's, aspartyl protease, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Homo sapiens (Human)
• Cellular location: Membrane; Single-pass type I membrane protein: P56817
• Total number of polymer chains: 2
• Total formula weight: 92777.01

Authors

Orth, P. (deposition date: 2016-01-27, release date: 2016-11-09, Last modification date: 2017-01-04)

• Primary citation: Scott, J.D.,Li, S.W.,Brunskill, A.P.,Chen, X.,Cox, K.,Cumming, J.N.,Forman, M.,Gilbert, E.J.,Hodgson, R.A.,Hyde, L.A.,Jiang, Q.,Iserloh, U.,Kazakevich, I.,Kuvelkar, R.,Mei, H.,Meredith, J.,Misiaszek, J.,Orth, P.,Rossiter, L.M.,Slater, M.,Stone, J.,Strickland, C.O.,Voigt, J.H.,Wang, G.,Wang, H.,Wu, Y.,Greenlee, W.J.,Parker, E.M.,Kennedy, M.E.,Stamford, A.W.; Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease.; J. Med. Chem., 59:10435-10450, 2016; PubMed: 27933948; DOI: 10.1021/acs.jmedchem.6b00307

Experimental method

X-RAY DIFFRACTION (1.95 Å)