3R2F

Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with BMS-693391 AKA (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2R,4R)-4-propoxy-2-pyrrolidinyl)ethyl)-4-phenylbutanamide

Summary for 3R2F

• Entry DOI: 10.2210/pdb3r2f/pdb
• Descriptor: Beta-secretase 1, (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide (3 entities in total)
• Functional Keywords: alzheimer's disease, aspartic protease, beta-secretase, memapsin 2, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 4
• Total formula weight: 203509.18

Authors

Muckelbauer, J.K. (deposition date: 2011-03-14, release date: 2011-08-31, Last modification date: 2019-07-17)

• Primary citation: Boy, K.M.,Guernon, J.M.,Shi, J.,Toyn, J.H.,Meredith, J.E.,Barten, D.M.,Burton, C.R.,Albright, C.F.,Marcinkeviciene, J.,Good, A.C.,Tebben, A.J.,Muckelbauer, J.K.,Camac, D.M.,Lentz, K.A.,Bronson, J.J.,Olson, R.E.,Macor, J.E.,Thompson, L.A.; Monosubstituted {gamma}-lactam and conformationally constrained 1,3-diaminopropan-2-ol transition-state isostere inhibitors of {beta}-secretase (BACE).; Bioorg.Med.Chem.Lett., 21:6916-6924, 2011; PubMed: 21782431; DOI: 10.1016/j.bmcl.2011.06.109

Experimental method

X-RAY DIFFRACTION (2.53 Å)