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 Cited by PubMed: 25781223DOI: 10.1021/acs.jmedchem.5b00191 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.86 Å) |
Structure validation
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