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TitleA Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase.
Journal, issue, pagesACS Med Chem Lett, Vol. 3, Page 886-891, Year 2012
Publish dateFeb 22, 2012 (structure data deposition date)
AuthorsKaller, M.R. / Harried, S.S. / Albrecht, B. / Amarante, P. / Babu-Khan, S. / Bartberger, M.D. / Brown, J. / Brown, R. / Chen, K. / Cheng, Y. ...Kaller, M.R. / Harried, S.S. / Albrecht, B. / Amarante, P. / Babu-Khan, S. / Bartberger, M.D. / Brown, J. / Brown, R. / Chen, K. / Cheng, Y. / Citron, M. / Croghan, M.D. / Graceffa, R. / Hickman, D. / Judd, T. / Kriemen, C. / La, D. / Li, V. / Lopez, P. / Luo, Y. / Masse, C. / Monenschein, H. / Nguyen, T. / Pennington, L.D. / Miguel, T.S. / Sickmier, E.A. / Wahl, R.C. / Weiss, M.M. / Wen, P.H. / Williamson, T. / Wood, S. / Xue, M. / Yang, B. / Zhang, J. / Patel, V. / Zhong, W. / Hitchcock, S.
External linksACS Med Chem Lett / PubMed:24900403
MethodsX-ray diffraction
Resolution1.74 - 2.5 Å
Structure data

PDB-4dus:
Structure of Bace-1 (Beta-Secretase) in complex with N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-4fs4:
Structure of BACE Bound to (S)-4-(3'-methoxy-[1,1'-biphenyl]-3-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

Chemicals

ChemComp-IOD:
IODIDE ION

ChemComp-GOL:
GLYCEROL

ChemComp-0MP:
N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide

ChemComp-HOH:
WATER

ChemComp-H24:
(6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one

ChemComp-TLA:
L(+)-TARTARIC ACID

Source
  • homo sapiens (human)
KeywordsHYDROLASE/Hydrolase Inhibitor / Hydrolase / Aspartyl protease / APP / HYDROLASE-Hydrolase Inhibitor complex / BACE1 / Alzheimers

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