Fig. 5.

MD simulations of isoflurane binding to NaChBac. Time evolution of the minimal distance between fluorine of the TET-labeled side chain and the fluorine atom of the nearest isoflurane molecule at (A) the linker sites, S129 (green) and L150 (purple), and (B) the selectivity filter site, T189 (cyan), and the extracellular surface site, S208 (magenta). Two independent MD simulations were performed and the corresponding time series were evaluated. In both cases, the isoflurane molecules stay close to the side chain of the S129- and S208-labeled positions, in agreement with the maximum STD observed in the NMR experiments. (C and D) Snapshots of the MD simulations showing the proximity of the isoflurane molecule to each of the labeled side chains. The isoflurane molecule is shown in van der Waals representation colored by atom type, and the protein side chain is shown as licorice using the same colors as in A and B.