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. 2020 Jul 24;25(15):3365. doi: 10.3390/molecules25153365

Figure 6.

Figure 6

Molecular docking studies of compounds 12 and 19. The Nav1.6 C-terminal tail homology model was generated using the crystal structure of the C-terminal tail of the voltage-gated sodium channel 1.5 (Nav1.5) in complex with fibroblast growth factor 13 (FGF13) (Protein Data Bank (PDB) Code: 4DCK) as a template [36]. (A) Docking of compound 12 (green) into the pocket of Nav1.6 C-terminal. Important residues are drawn as sticks. Hydrogen bonds are shown as dashed red lines. (B) Interaction diagram of binding site between compound 12 and Nav1.6 C-terminal tail. Representations: green lines, hydrophobic; light blue lines, polar; red lines, Pi-cation; purple arrows, hydrogen bonds. (C) Docking of compound 19 (magenta) into the pocket of Nav1.6 C-terminal. Important residues and key interactions are presented similarly. (D) Interaction diagram of binding site between compound 19 and Nav1.6 C-terminal tail. (E) Overlay of Nav1.6 C-terminal tail docked poses for compound 12 (green), 17, (blue), and 19 (magenta) with both FGF14 (green ribbons) and Nav1.6 C-terminal (yellow ribbons) shown. The YYV motif of FGF14 (within the β8/9 loop) is highlighted in orange.