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TitleIntegrative X-ray Structure and Molecular Modeling for the Rationalization of Procaspase-8 Inhibitor Potency and Selectivity.
Journal, issue, pagesAcs Chem. Biol., Vol. 15, Page 575-586, Year 2020
Publish dateJul 25, 2019 (structure data deposition date)
AuthorsXu, J.H. / Eberhardt, J. / Hill-Payne, B. / Gonzalez-Paez, G.E. / Castellon, J.O. / Cravatt, B.F. / Forli, S. / Wolan, D.W. / Backus, K.M.
External linksAcs Chem. Biol. / PubMed:31927936
MethodsX-ray diffraction
Resolution2.88 Å
Structure data

PDB-6px9:
Crystal structure of procaspase-8 in complex with covalent small molecule inhibitor 63-R
Method: X-RAY DIFFRACTION / Resolution: 2.88 Å

Chemicals

ChemComp-63R:
N-{(3R)-1-[4-(morpholin-4-yl)benzene-1-carbonyl]piperidin-3-yl}-N-phenylacetamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / zymogen / procaspase / covalent inhibitor / HYDROLASE-HYDROLASE INHIBITOR complex

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