4D8C

Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a co-crystallization experiment

Summary for 4D8C

• Entry DOI: 10.2210/pdb4d8c/pdb
• Related: 3VEU 3VF3 3VG1 4D85 4D88 4D89
• Descriptor: Beta-secretase 1, (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, SULFATE ION, ... (4 entities in total)
• Functional Keywords: beta-secretase, memapsin2, bace1, aspartic proteinase, alzheimer's disease, enzyme inhibitor complex, structure-based drug design, 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: 3
• Total formula weight: 136296.14

Authors

Rondeau, J.M.,Bourgier, E. (deposition date: 2012-01-10, release date: 2012-11-21)

• Primary citation: Rueeger, H.,Lueoend, R.,Rogel, O.,Rondeau, J.M.,Mobitz, H.,Machauer, R.,Jacobson, L.,Staufenbiel, M.,Desrayaud, S.,Neumann, U.; Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides; J.Med.Chem., 55:3364-3386, 2012; PubMed: 22380629; DOI: 10.1021/jm300069y

Experimental method

X-RAY DIFFRACTION (2.07 Å)