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Keywords:

  • dibenzo[a,d]cycloheptenones;
  • kinases;
  • NMR spectroscopy;
  • structure elucidation;
  • X-ray diffraction
Thumbnail image of graphical abstract

Complex problem: The crystal structure of p38α mitogen-activated protein kinase in complex with a dibenzo[a,d]cycloheptenone inhibitor was found to be incompatible with NMR data of the same complex in solution. By using inferential structure determination (ISD) with restraints from X-ray crystallography and NMR spectra, a structure that is compatible with both data sets and very close to the X-ray crystal structure was generated (see picture).