Spontaneous ion binding to the Na+,K+-pump

Ion access and coordination in atomistic simulations of the Na+,K+-ATPase.

The trajectory follows ions approaching and occupying sites in the Na+,K+-ATPase, illustrating how atomistic simulations can reveal ion-access pathways and coordination.

Spontaneous ion binding and coordination in the Na+,K+-ATPase during atomistic molecular dynamics.

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References

Poulsen H, Khandelia H, Morth JP, Bublitz M, Mouritsen OG, Egebjerg J, Nissen P. Neurological disease mutations compromise a C-terminal ion pathway in the Na+/K+-ATPase. Nature. 2010;467(7311):99–102. DOI: 10.1038/nature09309

Poulsen H, Nissen P, Mouritsen OG, Khandelia H. Protein kinase A (PKA) phosphorylation of Na+/K+-ATPase opens intracellular C-terminal water pathway leading to third Na+-binding site in molecular dynamics simulations. Journal of Biological Chemistry. 2012;287(19):15959–15965. DOI: 10.1074/jbc.M112.340406