4R8Y

BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium

Summary for 4R8Y

• Entry DOI: 10.2210/pdb4r8y/pdb
• Related: 4R91 4R92 4R93 4R95
• Descriptor: Beta-secretase 1, (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one, L(+)-TARTARIC ACID, ... (4 entities in total)
• Functional Keywords: aspartyl protease, beta-site amyloid precursor protein cleaving enzyme 1, beta-site app cleaving enzyme 1, 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: 93483.14

Authors

Orth, P.,Caldwell, J.P.,Strickland, C. (deposition date: 2014-09-03, release date: 2014-11-05, Last modification date: 2014-12-17)

• Primary citation: Caldwell, J.P.,Mazzola, R.D.,Durkin, J.,Chen, J.,Chen, X.,Favreau, L.,Kennedy, M.,Kuvelkar, R.,Lee, J.,McHugh, N.,McKittrick, B.,Orth, P.,Stamford, A.,Strickland, C.,Voigt, J.,Wang, L.,Zhang, L.,Zhang, Q.,Zhu, Z.; Discovery of potent iminoheterocycle BACE1 inhibitors.; Bioorg.Med.Chem.Lett., 24:5455-5459, 2014; PubMed: 25455483; DOI: 10.1016/j.bmcl.2014.10.006

Experimental method

X-RAY DIFFRACTION (1.9 Å)