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TitleAcylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 18, Page 1063-1066, Year 2008
Publish dateDec 4, 2007 (structure data deposition date)
AuthorsCole, D.C. / Stock, J.R. / Chopra, R. / Cowling, R. / Ellingboe, J.W. / Fan, K.Y. / Harrison, B.L. / Hu, Y. / Jacobsen, S. / Jennings, L.D. ...Cole, D.C. / Stock, J.R. / Chopra, R. / Cowling, R. / Ellingboe, J.W. / Fan, K.Y. / Harrison, B.L. / Hu, Y. / Jacobsen, S. / Jennings, L.D. / Jin, G. / Lohse, P.A. / Malamas, M.S. / Manas, E.S. / Moore, W.J. / O'Donnell, M.M. / Olland, A.M. / Robichaud, A.J. / Svenson, K. / Wu, J. / Wagner, E. / Bard, J.
External linksBioorg. Med. Chem. Lett. / PubMed:18162398
MethodsX-ray diffraction
Resolution2 - 2.2 Å
Structure data

PDB-2zdz:
X-ray structure of Bace-1 in complex with compound 3.b.10
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-2ze1:
X-ray structure of Bace-1 in complex with compound 6g
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-310:
N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide

ChemComp-HOH:
WATER

ChemComp-411:
3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE / BACE / Aspartyl Protease / Acylguanidine Inhibitor / Alternative splicing / Glycoprotein / Membrane / Transmembrane / Zymogen

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