6BFE

BACE crystal structure with hydroxy pyrrolidine inhibitor

Summary for 6BFE

• Entry DOI: 10.2210/pdb6bfe/pdb
• Descriptor: Beta-secretase 1, N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide, GLYCEROL, ... (4 entities in total)
• Functional Keywords: bace1, beta-secretase, inhibitor, protease, 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: 2
• Total formula weight: 99221.70

Authors

Timm, D.E. (deposition date: 2017-10-26, release date: 2017-11-15, Last modification date: 2017-12-27)

• Primary citation: Bueno, A.B.,Agejas, J.,Broughton, H.,Dally, R.,Durham, T.B.,Espinosa, J.F.,Gonzalez, R.,Hahn, P.J.,Marcos, A.,Rodriguez, R.,Sanz, G.,Soriano, J.F.,Timm, D.,Vidal, P.,Yang, H.C.,McCarthy, J.R.; Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences.; J. Med. Chem., 60:9807-9820, 2017; PubMed: 29088532; DOI: 10.1021/acs.jmedchem.7b01304

Experimental method

X-RAY DIFFRACTION (1.51 Å)