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Structure paper

TitleSecond Generation of Hydroxyethylamine Bace-1 Inhibitors: Optimizing Potency and Oral Bioavailability.
Journal, issue, pagesJ. Med. Chem., Vol. 51, Page 3313-, Year 2008
Publish dateFeb 5, 2008 (structure data deposition date)
AuthorsCharrier, N. / Clarke, B. / Cutler, L. / Demont, E. / Dingwall, C. / Dunsdon, R. / East, P. / Hawkins, J. / Howes, C. / Hussain, I. ...Charrier, N. / Clarke, B. / Cutler, L. / Demont, E. / Dingwall, C. / Dunsdon, R. / East, P. / Hawkins, J. / Howes, C. / Hussain, I. / Jeffrey, P. / Maile, G. / Matico, R. / Mosley, J. / Naylor, A. / O'Brien, A. / Redshaw, S. / Rowland, P. / Soleil, V. / Smith, K.J. / Sweitzer, S. / Theobald, P. / Vesey, D. / Walter, D.S. / Wayne, G.
External linksJ. Med. Chem. / PubMed:18457381
MethodsX-ray diffraction
Resolution1.79 - 1.87 Å
Structure data

PDB-2vnm:
Human BACE-1 in complex with 3-(1,1-dioxidotetrahydro-2H-1,2-thiazin- 2-yl)-5-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)benzamide
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-2vnn:
Human BACE-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-1- methyl-3,4-dihydro-1H-(1,2,5)thiadiazepino(3,4,5-hi)indole-9- carboxamide 2,2-dioxide
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

Chemicals

ChemComp-CM8:
N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide

ChemComp-HOH:
WATER

ChemComp-CM7:
N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide

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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