4FRS

Structure of BACE in complex with (S)-4-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium

Summary for 4FRS

• Entry DOI: 10.2210/pdb4frs/pdb
• Related: 4DJU 4DJV 4DJW 4DJX 4DJY
• Descriptor: Beta-secretase 1, (2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4(1H)-one (3 entities in total)
• Functional Keywords: alzheimer's, aspartyl protease, hydrolase, 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: 88793.00

Authors

Orth, P. (deposition date: 2012-06-26, release date: 2012-08-08, Last modification date: 2013-06-19)

• Primary citation: Stamford, A.W.,Scott, J.D.,Li, S.W.,Babu, S.,Tadesse, D.,Hunter, R.,Wu, Y.,Misiaszek, J.,Cumming, J.N.,Gilbert, E.J.,Huang, C.,McKittrick, B.A.,Hong, L.,Guo, T.,Zhu, Z.,Strickland, C.,Orth, P.,Voigt, J.H.,Kennedy, M.E.,Chen, X.,Kuvelkar, R.,Hodgson, R.,Hyde, L.A.,Cox, K.,Favreau, L.,Parker, E.M.,Greenlee, W.J.; Discovery of an Orally Available, Brain Penetrant BACE1 Inhibitor That Affords Robust CNS A(beta) Reduction; ACS Med Chem Lett, 3:897-902, 2012; PubMed: 23412139; DOI: 10.1021/ml3001165

Experimental method

X-RAY DIFFRACTION (1.7 Å)