Role of the arginine finger in Ras·RasGAP revealed by QM/MM calculations

@article{teHeesen2007RoleOT,
  title={Role of the arginine finger in Ras·RasGAP revealed by QM/MM calculations},
  author={Henrik te Heesen and Klaus Gerwert and J{\"u}rgen Schlitter},
  journal={FEBS Letters},
  year={2007},
  volume={581}
}
In the Ras·RasGAP complex, hydrolysis of guanosine triphosphate is strongly accelerated GAP as compared to Ras alone. This is largely attributed to the arginine finger R789GAP pointing to AlFx in the transition state analogue. We performed QM/MM simulations where triphosphate was treated using the quantum mechanical method of density functional theory, while the protein complex and water environment were described classically using MD. Compared to Ras, the crucial electron shift, bond… Expand
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