4R95

BACE-1 in complex with 2-(((1R,3S)-3-(((R)-4-(2-cyclohexylethyl)-2-iminio-1-methyl-5-oxoimidazolidin-4-yl)methyl)cyclohexyl)amino)quinolin-1-ium

Summary for 4R95

• Entry DOI: 10.2210/pdb4r95/pdb
• Related: 4R8Y 4R91 4R92 4R93
• Descriptor: Beta-secretase 1, L(+)-TARTARIC ACID, (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one, ... (4 entities in total)
• Functional Keywords: aspartic protease, 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: 93873.40

Authors

Orth, P.,Strickland, C.,Caldwell, J.P. (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 (1.99 Å)