Figure 6 | Scientific Reports

Figure 6

From: Insights on small molecule binding to the Hv1 proton channel from free energy calculations with molecular dynamics simulations

Figure 6

2GBI bound to the human Hv1 D112E mutant in the (A) gbi2 and (B) gbi1 systems, rendered in VMD52. The ligand and surrounding residues are displayed in licorice representation, and the oxygen atoms of waters within 3 Å of the ligand are shown as light blue spheres. Concerning hydrogen bonding interactions between 2GBI and the neighboring acidic residues E112 and D185, the tautomer gbi1 does not contain a protonated imidazole region as in gbi2 (see Fig. 1). It seems for this reason that gbi2 maintains its original binding pose after mutation, while gbi1 reorients in order to maximize the interactions of its more positively charged guanidine moiety with both E112 and D185.

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