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Structure paper

TitleMacrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 19, Page 1366-1370, Year 2009
Publish dateJul 18, 2008 (structure data deposition date)
AuthorsMachauer, R. / Laumen, K. / Veenstra, S. / Rondeau, J.M. / Tintelnot-Blomley, M. / Betschart, C. / Jaton, A.L. / Desrayaud, S. / Staufenbiel, M. / Rabe, S. ...Machauer, R. / Laumen, K. / Veenstra, S. / Rondeau, J.M. / Tintelnot-Blomley, M. / Betschart, C. / Jaton, A.L. / Desrayaud, S. / Staufenbiel, M. / Rabe, S. / Paganetti, P. / Neumann, U.
External linksBioorg. Med. Chem. Lett. / PubMed:19195887
MethodsX-ray diffraction
Resolution2.1 Å
Structure data

PDB-3dv1:
Crystal structure of human beta-secretase in complex with NVP-ARV999
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-3dv5:
Crystal structure of human beta-secretase in complex with NVP-BAV544
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-AR9:
(2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide

ChemComp-HOH:
WATER

ChemComp-BAV:
(3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-

Source
  • homo sapiens (human)
KeywordsHYDROLASE / beta-secretase / Bace1 / Memapsin2 / Aspartic protease / Enzyme inhibitor complex / Alzheimer's disease / Alternative splicing / Aspartyl protease / Glycoprotein / Membrane / Transmembrane / Zymogen

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