4H3J
Structure of BACE Bound to 2-fluoro-5-(5-(2-imino-3-methyl-4-oxo-6-phenyloctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl)benzonitrile
Summary for 4H3J
Entry DOI | 10.2210/pdb4h3j/pdb |
Descriptor | Beta-secretase 1, L(+)-TARTARIC ACID, 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile, ... (4 entities in total) |
Functional Keywords | bace1, alzheimers, 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 | 93841.14 |
Authors | Strickland, C.,Mandal, M. (deposition date: 2012-09-13, release date: 2012-10-17, Last modification date: 2012-11-21) |
Primary citation | Mandal, M.,Zhu, Z.,Cumming, J.N.,Liu, X.,Strickland, C.,Mazzola, R.D.,Caldwell, J.P.,Leach, P.,Grzelak, M.,Hyde, L.,Zhang, Q.,Terracina, G.,Zhang, L.,Chen, X.,Kuvelkar, R.,Kennedy, M.E.,Favreau, L.,Cox, K.,Orth, P.,Buevich, A.,Voigt, J.,Wang, H.,Kazakevich, I.,McKittrick, B.A.,Greenlee, W.,Parker, E.M.,Stamford, A.W. Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55:9331-9345, 2012 Cited by PubMed: 22989333DOI: 10.1021/jm301039c PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.6 Å) |
Structure validation
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