Figure 7.

Dominant non-bonded interactions recorded from MD simulations of PTx2–hNaV1.7 VSD II complex. Panels A, C, and E show PTx2–hNaV1.7 VSD II interactions, and panels B, D, and F show PTx2–POPC membrane interactions. Residues engaged in binding are highlighted in gold with oxygen atoms participating in those interactions colored in red, nitrogen atoms in blue, and hydrogen atoms in white. PTx2 is represented in green, while the VSD is depicted in gray. Each panel features interaction types presented in color-coded boxes whose color corresponds to the involved residues’ labels. The structures were visualized at the end of the 1-μs long MD simulations.

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