An Unusual Intramolecular Halogen Bond Guides Conformational Selection.

@article{Tesch2018AnUI,
  title={An Unusual Intramolecular Halogen Bond Guides Conformational Selection.},
  author={R. Tesch and C. Becker and M. M{\"u}ller and M. E. Beck and Lena Quambusch and Matth{\"a}us Getlik and Jonas Lategahn and N. Uhlenbrock and F. Costa and M. D. Pol{\^e}to and P. S. M. Pinheiro and D. A. Rodrigues and C. M. Sant’Anna and F. Ferreira and H. Verli and C. Fraga and D. Rauh},
  journal={Angewandte Chemie},
  year={2018},
  volume={57 31},
  pages={
          9970-9975
        }
}
PIK-75 is a phosphoinositide-3-kinase (PI3K) α-isoform-selective inhibitor with high potency. Although published structure-activity relationship data show the importance of the NO2 and the Br substituents in PIK-75, none of the published studies could correctly determine the underlying reason for their importance. In this publication, we report the first X-ray crystal structure of PIK-75 in complex with the kinase GSK-3β. The structure shows an unusual U-shaped conformation of PIK-75 within the… Expand

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