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TitleDiscovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 2678-2702, Year 2015
Publish dateNov 14, 2014 (structure data deposition date)
AuthorsButler, C.R. / Brodney, M.A. / Beck, E.M. / Barreiro, G. / Nolan, C.E. / Pan, F. / Vajdos, F. / Parris, K. / Varghese, A.H. / Helal, C.J. ...Butler, C.R. / Brodney, M.A. / Beck, E.M. / Barreiro, G. / Nolan, C.E. / Pan, F. / Vajdos, F. / Parris, K. / Varghese, A.H. / Helal, C.J. / Lira, R. / Doran, S.D. / Riddell, D.R. / Buzon, L.M. / Dutra, J.K. / Martinez-Alsina, L.A. / Ogilvie, K. / Murray, J.C. / Young, J.M. / Atchison, K. / Robshaw, A. / Gonzales, C. / Wang, J. / Zhang, Y. / O'Neill, B.T.
External linksJ. Med. Chem. / PubMed:25695670
MethodsX-ray diffraction
Resolution1.98 - 2.55 Å
Structure data

PDB-4wy1:
Crystal structure of human BACE-1 bound to Compound 24B
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-4wy6:
Crystal structure of human BACE-1 bound to Compound 36
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-4x2l:
Crystal structure of human BACE-1 bound to Compound 6
Method: X-RAY DIFFRACTION / Resolution: 2.55 Å

Chemicals

ChemComp-3VO:
(4aR,8aS)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine

ChemComp-HOH:
WATER

ChemComp-3VP:
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine

ChemComp-IOD:
IODIDE ION

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-3WP:
(4S)-4-(2,4-difluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine

ChemComp-NA:
Unknown entry

ChemComp-GOL:
GLYCEROL

Source
  • homo sapiens (human)
KeywordsHydrolase/hydrolase inhibitor / Beta secretase BACE protease / Hydrolase-hydrolase inhibitor complex / BACE beta secretase protease / Beta-secretase / protease

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