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. 2018 Feb 21;115(14):E3135–E3144. doi: 10.1073/pnas.1714131115

Fig. 3.

Fig. 3.

Binding of PF-5215789 to the NavMs pore. (A and B) Energy landscapes (in kcal/mol) of the centers of mass of neutral PF-5215786 (A) and charged PF-5215786 (B) inside the channel. (C and D) Snapshots from the most populated clusters for neutral PF-5215786 (C) and charged PF-5215786 (D) are shown, with the channel in gray cartoon and the compound in red licorice. (E and F) A representative frame from the cluster shown in C and D of both neutral PF-5215786 (E) and charged PF-5215786 (F) is shown as red licorice, with the bromine atom shown in a brown sphere, the chlorine atom shown as a green sphere, and the protonatable amine highlighted in blue. The channel is shown in gray cartoon, and surrounding residues (T176, L177, E178, T207, and L211) are shown in licorice, with the threonines shown in light blue, the leucines in green, and the glutamatic acid in pink.