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TitleApplication of Fragment-Based NMR Screening, X-ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel muM Leads for the Development of nM BACE-1 (beta-Site APP Cleaving Enzyme 1) Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 53, Page 942-950, Year 2010
Publish dateNov 11, 2009 (structure data deposition date)
AuthorsWang, Y.S. / Strickland, C. / Voigt, J.H. / Kennedy, M.E. / Beyer, B.M. / Senior, M.M. / Smith, E.M. / Nechuta, T.L. / Madison, V.S. / Czarniecki, M. ...Wang, Y.S. / Strickland, C. / Voigt, J.H. / Kennedy, M.E. / Beyer, B.M. / Senior, M.M. / Smith, E.M. / Nechuta, T.L. / Madison, V.S. / Czarniecki, M. / McKittrick, B.A. / Stamford, A.W. / Parker, E.M. / Hunter, J.C. / Greenlee, W.J. / Wyss, D.F.
External linksJ. Med. Chem. / PubMed:20043700
MethodsX-ray diffraction
Resolution1.7 - 1.9 Å
Structure data

PDB-3kmx:
Structure of BACE bound to SCH346572
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-3kmy:
Structure of BACE bound to SCH12472
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3kn0:
Structure of BACE bound to SCH708236
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

ChemComp-G00:
4-butoxy-3-chlorobenzyl imidothiocarbamate

ChemComp-HOH:
WATER

ChemComp-D8Y:
3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine

ChemComp-3TO:
3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)ethyl]pyridin-2-amine

ChemComp-TLA:
L(+)-TARTARIC ACID

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Alzheimer's / BACE1 / Alternative splicing / Aspartyl protease / Disulfide bond / Endoplasmic reticulum / Endosome / Glycoprotein / Golgi apparatus / Membrane / Polymorphism / Protease / Transmembrane / Zymogen

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