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Structure paper

TitleDiastereoselective synthesis of fused cyclopropyl-3-amino-2,4-oxazine beta-amyloid cleaving enzyme (BACE) inhibitors and their biological evaluation.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 28, Page 1111-1115, Year 2018
Publish dateJan 8, 2018 (structure data deposition date)
AuthorsLow, J.D. / Bartberger, M.D. / Cheng, Y. / Whittington, D. / Xue, Q. / Wood, S. / Allen, J.R. / Minatti, A.E.
External linksBioorg. Med. Chem. Lett. / PubMed:29426770
MethodsX-ray diffraction
Resolution1.95 Å
Structure data

PDB-6c2i:
Structure of Bace-1 (Beta-Secretase) in complex with : N-(3-((1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl)-5-methoxypyrazine-2-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-IOD:
IODIDE ION

ChemComp-GOL:
GLYCEROL

ChemComp-SO4:
SULFATE ION

ChemComp-EJ7:
N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHydrolase/Hydrolase Inhibitor / BACE / Beta-Secretase / Hydrolase-Hydrolase Inhibitor complex

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