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TitleDesign and preparation of a potent series of hydroxyethylamine containing beta-secretase inhibitors that demonstrate robust reduction of central beta-amyloid.
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 9009-9024, Year 2012
Publish dateJan 27, 2012 (structure data deposition date)
AuthorsWeiss, M.M. / Williamson, T. / Babu-Khan, S. / Bartberger, M.D. / Brown, J. / Chen, K. / Cheng, Y. / Citron, M. / Croghan, M.D. / Dineen, T.A. ...Weiss, M.M. / Williamson, T. / Babu-Khan, S. / Bartberger, M.D. / Brown, J. / Chen, K. / Cheng, Y. / Citron, M. / Croghan, M.D. / Dineen, T.A. / Esmay, J. / Graceffa, R.F. / Harried, S.S. / Hickman, D. / Hitchcock, S.A. / Horne, D.B. / Huang, H. / Imbeah-Ampiah, R. / Judd, T. / Kaller, M.R. / Kreiman, C.R. / La, D.S. / Li, V. / Lopez, P. / Louie, S. / Monenschein, H. / Nguyen, T.T. / Pennington, L.D. / Rattan, C. / San Miguel, T. / Sickmier, E.A. / Wahl, R.C. / Wen, P.H. / Wood, S. / Xue, Q. / Yang, B.H. / Patel, V.F. / Zhong, W.
External linksJ. Med. Chem. / PubMed:22468639
MethodsX-ray diffraction
Resolution2.5 Å
Structure data

PDB-4dh6:
Structure of Bace-1 (Beta-Secretase) in Complex with (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methoxypropanamide
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-IOD:
IODIDE ION

ChemComp-GOL:
GLYCEROL

ChemComp-0KN:
(2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Bace-1 / Beta-Secretase / Aspartyl protease / HYDROLASE-HYDROLASE INHIBITOR complex

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