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TitleBace-1 Inhibitors Part 1: Identification of Novel Hydroxy Ethylamines (Heas).
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 18, Page 1011-, Year 2008
Publish dateDec 6, 2007 (structure data deposition date)
AuthorsClarke, B. / Demont, E. / Dingwall, C. / Dunsdon, R. / Faller, A. / Hawkins, J. / Hussain, I. / Macpherson, D. / Maile, G. / Matico, R. ...Clarke, B. / Demont, E. / Dingwall, C. / Dunsdon, R. / Faller, A. / Hawkins, J. / Hussain, I. / Macpherson, D. / Maile, G. / Matico, R. / Milner, P. / Mosley, J. / Naylor, A. / O'Brien, A. / Redshaw, S. / Riddell, D. / Rowland, P. / Soleil, V. / Smith, K. / Stanway, S. / Stemp, G. / Sweitzer, S. / Theobald, P. / Vesey, D. / Walter, D.S. / Ward, J. / Wayne, G.
External linksBioorg. Med. Chem. Lett. / PubMed:18171614
MethodsX-ray diffraction
Resolution1.6 - 1.82 Å
Structure data

PDB-2viy:
Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(pentylsulfonyl)benzamide
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-2viz:
Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(2-oxo- 1-pyrrolidinyl)-5-(propyloxy)benzamide
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-VG3:
N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl)benzamide

ChemComp-HOH:
WATER

ChemComp-VG4:
N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE / ALTERNATIVE SPLICING / BETA-SITE APP CLEAVING ENZYME / BETA-SECRETASE / ASPARTYL PROTEASE / ASP-2 / BACE-1 / ZYMOGEN / PROTEASE / MEMBRANE / MEMAPSIN-2 / GLYCOPROTEIN / TRANSMEMBRANE

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