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TitleTrifluoromethyl Dihydrothiazine-Based beta-Secretase (BACE1) Inhibitors with Robust Central beta-Amyloid Reduction and Minimal Covalent Binding Burden.
Journal, issue, pagesChemmedchem, Vol. 14, Page 1894-1910, Year 2019
Publish dateApr 8, 2019 (structure data deposition date)
AuthorsAnan, K. / Iso, Y. / Oguma, T. / Nakahara, K. / Suzuki, S. / Yamamoto, T. / Matsuoka, E. / Ito, H. / Sakaguchi, G. / Ando, S. ...Anan, K. / Iso, Y. / Oguma, T. / Nakahara, K. / Suzuki, S. / Yamamoto, T. / Matsuoka, E. / Ito, H. / Sakaguchi, G. / Ando, S. / Morimoto, K. / Kanegawa, N. / Kido, Y. / Kawachi, T. / Fukushima, T. / Teisman, A. / Urmaliya, V. / Dhuyvetter, D. / Borghys, H. / Austin, N. / Van Den Bergh, A. / Verboven, P. / Bischoff, F. / Gijsen, H.J.M. / Yamano, Y. / Kusakabe, K.
External linksChemmedchem / PubMed:31657130
MethodsX-ray diffraction
Resolution2.2 Å
Structure data

PDB-6jt4:
Crystal Structure of BACE1 in complex with N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-IOD:
IODIDE ION

ChemComp-GOL:
GLYCEROL

ChemComp-C86:
N-[3-[(4S,6S)-2-azanyl-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE / GS-hBACE1(43-454)

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