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; PubMed: 22989333; DOI: 10.1021/jm301039c

Experimental method

X-RAY DIFFRACTION (1.9 Å)