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. 2014 Apr 14;111(17):E1713–E1722. doi: 10.1073/pnas.1317573111

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Fig. 8. — Free energy of a conformational change in the MthK selectivity filter with different ion configurations. Free energy plotted as a function of the Φ-angle of Gly-61. Each curve is determined for a single MthK subunit in four independent simulations, in which three of four subunits in the pore are constrained to have the canonical Gly-61 Φ-angle (45°). Curves are shown as means ± SDs. (A) In the three-ion state, , an energy barrier of ∼5 kcal/mol hinders rotation of the Val-60 carbonyl much beyond the canonical position. This energy barrier is attenuated in the two-ion states (B) and (C) .

Inline graphic — Free energy of a conformational change in the MthK selectivity filter with different ion configurations. Free energy plotted as a function of the Φ-angle of Gly-61. Each curve is determined for a single MthK subunit in four independent simulations, in which three of four subunits in the pore are constrained to have the canonical Gly-61 Φ-angle (45°). Curves are shown as means ± SDs. (A) In the three-ion state, , an energy barrier of ∼5 kcal/mol hinders rotation of the Val-60 carbonyl much beyond the canonical position. This energy barrier is attenuated in the two-ion states (B) and (C) .