4H1E
Structure of BACE-1 Bound to (7aR)-6-benzoyl-7a-(4-(3-cyanophenyl)thiophen-2-yl)-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-2(3H)-iminium
Summary for 4H1E
Entry DOI | 10.2210/pdb4h1e/pdb |
Descriptor | Beta-secretase 1, 3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile (3 entities in total) |
Functional Keywords | hydrolase/hydrolase inhibitor, bace1, alzheimers, hydrolase-hydrolase inhibitor complex |
Biological source | Homo sapiens (human) |
Cellular location | Membrane; Single-pass type I membrane protein: P56817 |
Total number of polymer chains | 2 |
Total formula weight | 93410.92 |
Authors | Orth, P. (deposition date: 2012-09-10, release date: 2012-10-17, Last modification date: 2023-09-13) |
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 (1.9 Å) |
Structure validation
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