4XXS

Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine

Summary for 4XXS

• Entry DOI: 10.2210/pdb4xxs/pdb
• Descriptor: Beta-secretase 1, (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, IODIDE ION, ... (6 entities in total)
• Functional Keywords: amyloid precursor protein secretases, aspartic acid endopeptidases, drug design, structure-activity relationship, 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: 47477.79

Authors

Parris, K.D.,Pandit, J. (deposition date: 2015-01-30, release date: 2015-04-01, Last modification date: 2015-04-22)

• Primary citation: Brodney, M.A.,Beck, E.M.,Butler, C.R.,Barreiro, G.,Johnson, E.F.,Riddell, D.,Parris, K.,Nolan, C.E.,Fan, Y.,Atchison, K.,Gonzales, C.,Robshaw, A.E.,Doran, S.D.,Bundesmann, M.W.,Buzon, L.,Dutra, J.,Henegar, K.,LaChapelle, E.,Hou, X.,Rogers, B.N.,Pandit, J.,Lira, R.,Martinez-Alsina, L.,Mikochik, P.,Murray, J.C.,Ogilvie, K.,Price, L.,Sakya, S.M.,Yu, A.,Zhang, Y.,O'Neill, B.T.; Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.; J.Med.Chem., 58:3223-3252, 2015; PubMed: 25781223; DOI: 10.1021/acs.jmedchem.5b00191

Experimental method

X-RAY DIFFRACTION (1.86 Å)