4WY6

Crystal structure of human BACE-1 bound to Compound 36

Summary for 4WY6

• Entry DOI: 10.2210/pdb4wy6/pdb
• Descriptor: Beta-secretase 1, (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, IODIDE ION, ... (5 entities in total)
• Functional Keywords: bace beta secretase protease, 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: 1
• Total formula weight: 47704.37

Authors

Vajdos, F.F. (deposition date: 2014-11-15, release date: 2015-03-04, Last modification date: 2017-11-22)

• Primary citation: Butler, C.R.,Brodney, M.A.,Beck, E.M.,Barreiro, G.,Nolan, C.E.,Pan, F.,Vajdos, F.,Parris, K.,Varghese, A.H.,Helal, C.J.,Lira, R.,Doran, S.D.,Riddell, D.R.,Buzon, L.M.,Dutra, J.K.,Martinez-Alsina, L.A.,Ogilvie, K.,Murray, J.C.,Young, J.M.,Atchison, K.,Robshaw, A.,Gonzales, C.,Wang, J.,Zhang, Y.,O'Neill, B.T.; Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design.; J.Med.Chem., 58:2678-2702, 2015; PubMed: 25695670; DOI: 10.1021/jm501833t

Experimental method

X-RAY DIFFRACTION (2.1 Å)