2F3F

Crystal Structure of the Bace complex with BDF488, a macrocyclic inhibitor

Summary for 2F3F

• Entry DOI: 10.2210/pdb2f3f/pdb
• Related: 2F3E
• Descriptor: Beta-secretase 1, (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE (3 entities in total)
• Functional Keywords: beta-secretase, memapsin2, alzheimer's disease, aspartic protease, macrocyclic peptidomimetic inhibitor, hydrolase
• Biological source: Homo sapiens (human)
• Cellular location: Membrane; Single-pass type I membrane protein: P56817
• Total number of polymer chains: 3
• Total formula weight: 135876.24

Authors

Rondeau, J.-M. (deposition date: 2005-11-21, release date: 2006-09-05, Last modification date: 2017-10-18)

• Primary citation: Hanessian, S.,Yang, G.,Rondeau, J.-M.,Neumann, U.,Betschart, C.,Tintelnot-Blomley, M.; Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE).; J.Med.Chem., 49:4544-4567, 2006; PubMed: 16854060; DOI: 10.1021/jm060154a

Experimental method

X-RAY DIFFRACTION (2.3 Å)