4LXM
Crystal Structure of Human Beta Secretase in Complex with compound 12a
Summary for 4LXM
Entry DOI | 10.2210/pdb4lxm/pdb |
Related | 4LXA 4LXK |
Descriptor | Beta-secretase 1, (1S,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 (3 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 | 136085.78 |
Authors | Rondeau, J.M.,Bourgier, E. (deposition date: 2013-07-30, 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 Cited by PubMed: 23981898DOI: 10.1016/j.bmcl.2013.07.071 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.3 Å) |
Structure validation
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