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Structure paper

TitleThe development of a structurally distinct series of BACE1 inhibitors via the (Z)-fluoro-olefin amide bioisosteric replacement.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 30, Page 127240-127240, Year 2020
Publish dateApr 23, 2020 (structure data deposition date)
AuthorsFrohn, M. / Liu, L. / Siegmund, A.C. / Qian, W. / Amegadzie, A. / Chen, N. / Tan, H. / Hickman, D. / Wood, S. / Wen, P.H. ...Frohn, M. / Liu, L. / Siegmund, A.C. / Qian, W. / Amegadzie, A. / Chen, N. / Tan, H. / Hickman, D. / Wood, S. / Wen, P.H. / Bartberger, M.D. / Whittington, D.A. / Allen, J.R. / Bourbeau, M.P.
External linksBioorg. Med. Chem. Lett. / PubMed:32527542
MethodsX-ray diffraction
Resolution1.86 Å
Structure data

PDB-6wny:
Crystal structure of BACE1 in complex with (Z)-fluoro-olefin containing compound 15
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

Chemicals

ChemComp-U64:
6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile

ChemComp-IOD:
IODIDE ION

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE Inhibitor / aspartic protease / amyloid precursor protein / APP / Alzheimer's disease / inhibitor / HYDROLASE / HYDROLASE-HYDROLASE Inhibitor complex

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