Structure–activity relationship for extracellular block of K+ channels by tetraalkylammonium ions

@article{Luzhkov2003StructureactivityRF,
  title={Structure–activity relationship for extracellular block of K+ channels by tetraalkylammonium ions},
  author={Victor B Luzhkov and F. {\"O}sterberg and J. {\AA}qvist},
  journal={FEBS Letters},
  year={2003},
  volume={554}
}
  • Victor B Luzhkov, F. Österberg, J. Åqvist
  • Published 2003
  • Chemistry, Medicine
  • FEBS Letters
    • External tetraalkylammonium ion binding to potassium channels is studied using microscopic molecular modelling methods and the experimental structure of the KcsA channel. Relative binding free energies of the KcsA complexes with Me4N+, Et4N+, and n‐Pr4N+ are calculated with the molecular dynamics free energy perturbation approach together with automated ligand docking. The four‐fold symmetry of the entrance cavity formed by the Tyr82 residues is found to provide stronger binding for the D 2d… CONTINUE READING
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