Importance of Hydration and Dynamics on the Selectivity of the KcsA and NaK Channels
Open Access
- 16 January 2007
- journal article
- review article
- Published by Rockefeller University Press in The Journal of general physiology
- Vol. 129 (2) , 135-143
- https://doi.org/10.1085/jgp.200609633
Abstract
Fundamental concepts governing ion selectivity in narrow pores are reviewed and the microscopic factors responsible for the lack of selectivity of the NaK channel, which is structurally similar to the K+-selective KcsA channel, are elucidated on the basis of all-atom molecular dynamics free energy simulations. The results on NaK are contrasted and compared with previous studies of the KcsA channel. Analysis indicates that differences in hydration of the cation in the pore of NaK is at the origin of the lack of selectivity of NaK.Keywords
This publication has 22 references indexed in Scilit:
- Role of fluctuations in a snug-fit mechanism of KcsA channel selectivityThe Journal of Chemical Physics, 2006
- A Gate in the Selectivity Filter of Potassium ChannelsStructure, 2005
- On the Importance of Atomic Fluctuations, Protein Flexibility, and Solvent in Ion PermeationThe Journal of general physiology, 2004
- Energetics of ion conduction through the K+ channelNature, 2001
- Ion permeation mechanism of the potassium channelNature, 2000
- A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic MoleculesJournal of the American Chemical Society, 1995
- Ion-water interaction potentials derived from free energy perturbation simulationsThe Journal of Physical Chemistry, 1990
- Coordination chemistry of alkali and alkaline-earth cations with macrocyclic ligandsJournal of Chemical Education, 1985
- CHARMM: A program for macromolecular energy, minimization, and dynamics calculationsJournal of Computational Chemistry, 1983
- Negative Conductance Caused by Entry of Sodium and Cesium Ions into the Potassium Channels of Squid AxonsThe Journal of general physiology, 1972