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5HE5

BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium

Summary for 5HE5
Entry DOI10.2210/pdb5he5/pdb
Related5HD0 5HDU 5HDV 5HDX 5HDZ 5HE4 5HE7
DescriptorBeta-secretase 1, L(+)-TARTARIC ACID, 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile, ... (4 entities in total)
Functional Keywordsalzheimer's, aspartyl protease, hydrolase, 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 weight93628.95
Authors
Orth, P. (deposition date: 2016-01-05, release date: 2016-03-16, Last modification date: 2016-04-27)
Primary citationMandal, M.,Wu, Y.,Misiaszek, J.,Li, G.,Buevich, A.,Caldwell, J.P.,Liu, X.,Mazzola, R.D.,Orth, P.,Strickland, C.,Voigt, J.,Wang, H.,Zhu, Z.,Chen, X.,Grzelak, M.,Hyde, L.A.,Kuvelkar, R.,Leach, P.T.,Terracina, G.,Zhang, L.,Zhang, Q.,Michener, M.S.,Smith, B.,Cox, K.,Grotz, D.,Favreau, L.,Mitra, K.,Kazakevich, I.,McKittrick, B.A.,Greenlee, W.,Kennedy, M.E.,Parker, E.M.,Cumming, J.N.,Stamford, A.W.
Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59:3231-3248, 2016
Cited by
PubMed: 26937601
DOI: 10.1021/acs.jmedchem.5b01995
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1.55 Å)
Structure validation

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