4FM7

Crystal Structure of BACE with Compound 14g

Summary for 4FM7

• Entry DOI: 10.2210/pdb4fm7/pdb
• Descriptor: Beta-secretase 1, 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol, ZINC ION, ... (4 entities in total)
• Functional Keywords: aspartyl 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: 1
• Total formula weight: 45765.14

Authors

Vajdos, F.F.,Varghese, A.H. (deposition date: 2012-06-15, release date: 2012-10-03, Last modification date: 2013-06-19)

• Primary citation: Brodney, M.A.,Barreiro, G.,Ogilvie, K.,Hajos-Korcsok, E.,Murray, J.,Vajdos, F.,Ambroise, C.,Christoffersen, C.,Fisher, K.,Lanyon, L.,Liu, J.,Nolan, C.E.,Withka, J.M.,Borzilleri, K.A.,Efremov, I.,Oborski, C.E.,Varghese, A.,O'Neill, B.T.; Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors.; J.Med.Chem., 55:9224-9239, 2012; PubMed: 22984865; DOI: 10.1021/jm3009426

Experimental method

X-RAY DIFFRACTION (1.56 Å)