4LXA

Crystal Structure of Human Beta Secretase in Complex with Compound 11a

Summary for 4LXA

• Entry DOI: 10.2210/pdb4lxa/pdb
• Related: 4LXK 4LXM
• Descriptor: Beta-secretase 1, (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, GLYCEROL, ... (5 entities in total)
• Functional Keywords: structure-based drug design, aspartyl protease, membrane, 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: 3
• Total formula weight: 136272.84

Authors

Rondeau, J.M.,Bourgier, E. (deposition date: 2013-07-29, release date: 2013-08-28, Last modification date: 2017-11-15)

• Primary citation: Rueeger, H.,Lueoend, R.,Machauer, R.,Veenstra, S.J.,Jacobson, L.H.,Staufenbiel, M.,Desrayaud, S.,Rondeau, J.M.,Mobitz, H.,Neumann, U.; Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides.; Bioorg.Med.Chem.Lett., 23:5300-5306, 2013; PubMed: 23981898; DOI: 10.1016/j.bmcl.2013.07.071

Experimental method

X-RAY DIFFRACTION (1.95 Å)