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TitleStrategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 17, Page 5831-5835, Year 2007
Publish dateApr 10, 2007 (structure data deposition date)
AuthorsMoore, K.P. / Zhu, H. / Rajapakse, H.A. / McGaughey, G.B. / Colussi, D. / Price, E.A. / Sankaranarayanan, S. / Simon, A.J. / Pudvah, N.T. / Hochman, J.H. ...Moore, K.P. / Zhu, H. / Rajapakse, H.A. / McGaughey, G.B. / Colussi, D. / Price, E.A. / Sankaranarayanan, S. / Simon, A.J. / Pudvah, N.T. / Hochman, J.H. / Allison, T. / Munshi, S.K. / Graham, S.L. / Vacca, J.P. / Nantermet, P.G.
External linksBioorg. Med. Chem. Lett. / PubMed:17827011
MethodsX-ray diffraction
Resolution1.7 - 1.8 Å
Structure data

PDB-2ph8:
Crystal Structure of Human Beta Secretase Complexed with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-2qzk:
Crystal structure of human Beta Secretase complexed with I21
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-35A:
N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE

ChemComp-HOH:
WATER

ChemComp-I21:
2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile

Source
  • homo sapiens (human)
KeywordsHYDROLASE / ASPARTYL PROTEASE / BACE / Alternative splicing / Glycoprotein / Membrane / Transmembrane / Zymogen

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