Transitions to catalytically inactive conformations in EGFR kinase.

  title={Transitions to catalytically inactive conformations in EGFR kinase.},
  author={Yibing Shan and Anton Arkhipov and Eric T. Kim and Albert C. Pan and David E. Shaw},
  journal={Proceedings of the National Academy of Sciences of the United States of America},
  volume={110 18},
The epidermal growth factor receptor (EGFR) is a key protein in cellular signaling, and its kinase domain (EGFR kinase) is an intensely pursued target of small-molecule drugs. Although both catalytically active and inactive conformations of EGFR kinase have been resolved crystallographically, experimental characterization of the transitions between these conformations remains difficult. Using unbiased, all-atom molecular dynamics simulations, we observed EGFR kinase spontaneously transition… CONTINUE READING