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Structure paper

TitleSynthesis and in vivo evaluation of cyclic diaminopropane BACE-1 inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 21, Page 6909-6915, Year 2011
Publish dateJun 22, 2011 (structure data deposition date)
AuthorsThompson, L.A. / Shi, J. / Decicco, C.P. / Tebben, A.J. / Olson, R.E. / Boy, K.M. / Guernon, J.M. / Good, A.C. / Liauw, A. / Zheng, C. ...Thompson, L.A. / Shi, J. / Decicco, C.P. / Tebben, A.J. / Olson, R.E. / Boy, K.M. / Guernon, J.M. / Good, A.C. / Liauw, A. / Zheng, C. / Copeland, R.A. / Combs, A.P. / Trainor, G.L. / Camac, D.M. / Muckelbauer, J.K. / Lentz, K.A. / Grace, J.E. / Burton, C.R. / Toyn, J.H. / Barten, D.M. / Marcinkeviciene, J. / Meredith, J.E. / Albright, C.F. / Macor, J.E.
External linksBioorg. Med. Chem. Lett. / PubMed:21974952
MethodsX-ray diffraction
Resolution2.88 - 3 Å
Structure data

PDB-3skf:
Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3S)-3-(acetylamino)-3-(butan-2-yl)-2-oxopyrrolidin-1-yl)-N-((2S,3R)-3-hydroxy-4-((3-methoxybenzyl)amino)-1-phenylbutan-2-yl)-4-phenylbutanamide
Method: X-RAY DIFFRACTION / Resolution: 3 Å

PDB-3skg:
Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-(1,2,3,4-tetrahydro-3-isoquinolinyl)ethyl)-4-phenylbutanamide
Method: X-RAY DIFFRACTION / Resolution: 2.88 Å

Chemicals

ChemComp-PB7:
(2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide

ChemComp-IOD:
IODIDE ION

ChemComp-HOH:
WATER

ChemComp-PB8:
(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Alzheimer's disease / BACE / HYDROLASE-HYDROLASE INHIBITOR complex

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