Energetics of nucleophile activation in a protein tyrosine phosphatase.

@article{Hansson1997EnergeticsON,
  title={Energetics of nucleophile activation in a protein tyrosine phosphatase.},
  author={Tomas Hansson and Paer Nordlund and Johan {\AA}qvist},
  journal={Journal of molecular biology},
  year={1997},
  volume={265 2},
  pages={
          118-27
        }
}
The nucleophilic attack by cysteine 12 in the low-molecular-weight protein tyrosine phosphatase is believed to be carried out by the thiolate anion form of this residue. We here study the energetics of proton transfer between the thiol group of cysteine 12 and a substrate phosphate oxygen atom, to examine the effects of the enzymic environment on the stability of the thiolate nucleophile. This is done by molecular dynamics and free energy perturbation simulations, utilizing the empirical… CONTINUE READING
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