Investigating a back door mechanism of actin phosphate release by steered molecular dynamics.

@article{Wriggers1999InvestigatingAB,
  title={Investigating a back door mechanism of actin phosphate release by steered molecular dynamics.},
  author={Willy Wriggers and Klaus Schulten},
  journal={Proteins},
  year={1999},
  volume={35 2},
  pages={262-73}
}
In actin-based cell motility, phosphate (Pi) release after ATP hydrolysis is an essential biochemical process, but the actual pathway of Pi separation from actin is not well understood. We report a series of molecular dynamics simulations that induce the dissociation of Pi from actin. After cleavage from ATP, the singly protonated phosphate (HPO4(2-)) rotates about the ADP-associated Ca2+ ion, turning away from the negatively charged ADP towards the putative exit near His73. To reveal the… CONTINUE READING

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