PMID:22098757

Citation	Zhang, Y and Voth, GA (2011) The coupled proton transport in the ClC-ec1 Cl(-)/H(+) antiporter. Biophys. J. 101:L47-9
Abstract	Using a reactive molecular dynamics simulation methodology, the free energy barrier for water-mediated proton transport between the two proton gating residues Glu(203) and Glu(148) in the ClC-ec1 antiporter, including the Grotthuss mechanism of proton hopping, was calculated. Three different chloride-binding states, with 1), both the central and internal Cl(-), 2), the central Cl(-) only, and 3), the internal Cl(-) only, were considered and the coupling to the H(+) transport studied. The results show that both the central and internal Cl(-) are essential for the proton transport from Glu(203) to Glu(148) to have a favorite free energy driving force. The rotation of the Glu(148) side chain was also found to be independent of the internal chloride binding state. These results emphasize the importance of the 2:1 stoichiometry of this well-studied Cl(-)/H(+) antiporter.
Links	PubMed PMC3218320 Online version:10.1016/j.bpj.2011.10.021
Keywords	Antiporters/chemistry; Antiporters/metabolism; Chloride Channels/chemistry; Chloride Channels/metabolism; Escherichia coli/metabolism; Escherichia coli Proteins/chemistry; Escherichia coli Proteins/metabolism; Glutamic Acid/metabolism; Ion Transport; Molecular Dynamics Simulation; Mutant Proteins/chemistry; Mutant Proteins/metabolism; Protons; Thermodynamics
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