Molecular Insights into Fluoride Ion Uptake and Selectivity in the CLCF Fluoride/Proton Antiporter.

ABSTRACT: In this study, we investigated the effect of the protonation state of glutamate E118 (Gluex) and glutamate E318 (Gluin) on fluoride ion uptake and selectivity in the CLCF F^-/H⁺ antiporter using molecular dynamics simulations. Analyses of pore size and the potential of mean force (PMF) revealed that fluoride uptake is facilitated under the deprotonated E118 and protonated E318 state, consistent with the fluoride uptake state proposed in the original windmill mechanism. In this state, an increased pore size reduces the energy barrier, promoting fluoride transport from the intracellular solution to the intracellular binding site (S_cen). Interestingly, we also observed a helix-to-coil transition (residues 74-87) in the presence of chloride at S_cen, w

SUBMITTER: Nakamura AY 

PROVIDER: S-EPMC12035849 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature