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Structure paper

TitleDesign, synthesis, X-ray studies, and biological evaluation of novel BACE1 inhibitors with bicyclic isoxazoline carboxamides as the P3 ligand.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 28, Page 2605-2610, Year 2018
Publish dateMay 19, 2018 (structure data deposition date)
AuthorsGhosh, A.K. / Ghosh, K. / Brindisi, M. / Lendy, E.K. / Yen, Y.C. / Kumaragurubaran, N. / Huang, X. / Tang, J. / Mesecar, A.D.
External linksBioorg. Med. Chem. Lett. / PubMed:29970308
MethodsX-ray diffraction
Resolution2.85 Å
Structure data

PDB-6dhc:
X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand
Method: X-RAY DIFFRACTION / Resolution: 2.85 Å

Chemicals

ChemComp-GHJ:
(3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide

ChemComp-GOL:
GLYCEROL

ChemComp-URE:
UREA

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE / BACE1 / Memepsin 2

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