The Journal of Physical Chemistry B, Год журнала: 2025, Номер unknown
Опубликована: Апрель 14, 2025
In this study, we investigated the effect of protonation state glutamate E118 (Gluex) and E318 (Gluin) on fluoride ion uptake selectivity in CLCF F-/H+ antiporter using molecular dynamics simulations. Analyses pore size potential mean force (PMF) revealed that is facilitated under deprotonated protonated state, consistent with proposed original windmill mechanism. an increased reduces energy barrier, promoting transport from intracellular solution to binding site (Scen). Interestingly, also observed a helix-to-coil transition (residues 74-87) presence chloride at Scen, which enhances dehydration stabilizes its interaction coil structure. This conformational change likely impedes transport, contributing selectivity. Our findings confirm enhanced E118_E318p reinforcing role Additionally, propose refining process modified mechanism could lead comparable mechanism, ultimately converging unified fluoride-selective integrates key aspects both pathways.
Язык: Английский