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TitleDiscovery of Extremely Selective Fused Pyridine-Derived beta-Site Amyloid Precursor Protein-Cleaving Enzyme (BACE1) Inhibitors with High In Vivo Efficacy through 10s Loop Interactions.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 14165-14174, Year 2021
Publish dateJun 9, 2021 (structure data deposition date)
AuthorsUeno, T. / Matsuoka, E. / Asada, N. / Yamamoto, S. / Kanegawa, N. / Ito, M. / Ito, H. / Moechars, D. / Rombouts, F.J.R. / Gijsen, H.J.M. / Kusakabe, K.I.
External linksJ. Med. Chem. / PubMed:34553947
MethodsX-ray diffraction
Resolution1.5 - 2.05 Å
Structure data

PDB-7f1d:
Crystal Structure of BACE1 in complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-2H,3H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-7f1g:
BACE2 xaperone complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-2H,3H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

Chemicals

ChemComp-IOD:
IODIDE ION

ChemComp-0QQ:
N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Beta-secretase 1 / Beta-secretase 2

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