Fig. 6
Structural investigation by MD simulation. (A) Alpha subunit of hNaV1.4/WT in a lipid bilayer channel (dark gray), OL (transparent gray), PA (transparent yellow), PC (transparent purple) E452 (blue), and K249 (cyan). (B) Zoomed in region highlighting the E452 and K249 interaction for hNaV1.4/WT. (C) Distances between the charged atoms of the side chains at positions 249 and 452 plotted for each frame of the MD calculation (1-μs simulation with coordinates sampled every 100 ps). Data color-coded hNaV1.4/WT (dark blue) and hNaV1.4/E452K (orange). (D) Overlay of hNaV1.4/WT (grey) and hNaV1.4/E452K (purple) with K249 (cyan for both), WT E452 (blue), and K452 mutation (red).
