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TitleMonosubstituted {gamma}-lactam and conformationally constrained 1,3-diaminopropan-2-ol transition-state isostere inhibitors of {beta}-secretase (BACE).
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 21, Page 6916-6924, Year 2011
Publish dateMar 14, 2011 (structure data deposition date)
AuthorsBoy, 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. ...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.
External linksBioorg. Med. Chem. Lett. / PubMed:21782431
MethodsX-ray diffraction
Resolution2.53 Å
Structure data

PDB-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
Method: X-RAY DIFFRACTION / Resolution: 2.53 Å

Chemicals

ChemComp-PB0:
(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

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Alzheimer's Disease / aspartic protease / beta-secretase / memapsin 2 / HYDROLASE-HYDROLASE INHIBITOR complex

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