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Structure paper

TitleSecond Generation of Bace-1 Inhibitors. Part 1: The Need for Improved Pharmacokinetics.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 19, Page 3664-, Year 2009
Publish dateApr 2, 2009 (structure data deposition date)
AuthorsCharrier, N. / Clarke, B. / Cutler, L. / Demont, E. / Dingwall, C. / Dunsdon, R. / Hawkins, J. / Howes, C. / Hubbard, J. / Hussain, I. ...Charrier, N. / Clarke, B. / Cutler, L. / Demont, E. / Dingwall, C. / Dunsdon, R. / Hawkins, J. / Howes, C. / Hubbard, J. / Hussain, I. / 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 linksBioorg. Med. Chem. Lett. / PubMed:19428244
MethodsX-ray diffraction
Resolution1.6 - 1.7 Å
Structure data

PDB-2wez:
Human BACE-1 in complex with 1-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-4-(2-oxo-1- pyrrolidinyl)-1H-indole-6-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-2wf0:
Human BACE-1 in complex with 4-ethyl-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-8-(2-oxo-1-pyrrolidinyl)-6-quinolinecarboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-ZYE:
N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-1-ETHYL-4-(2-OXOPYRROLIDIN-1-YL)-1H-INDOLE-6-CARBOXAMIDE

ChemComp-HOH:
WATER

ChemComp-ZY0:
N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[3-(TRIFLUOROMETHYL)BENZYL]AMINO}PROPYL]-4-ETHYL-8-(2-OXOPYRROLIDIN-1-YL)QUINOLINE-6-CARBOXAMIDE

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

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