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4H3I

Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile

Summary for 4H3I
Entry DOI10.2210/pdb4h3i/pdb
DescriptorBeta-secretase 1, L(+)-TARTARIC ACID, 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, ... (4 entities in total)
Functional Keywordsbace1, alzheimers, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationMembrane; Single-pass type I membrane protein: P56817
Total number of polymer chains2
Total formula weight93867.18
Authors
Strickland, C.,Mandal, M. (deposition date: 2012-09-13, release date: 2012-11-07, Last modification date: 2012-11-21)
Primary citationMandal, 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: 22989333
DOI: 10.1021/jm301039c
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1.96 Å)
Structure validation

217705

数据于2024-03-27公开中

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