Figure 3.

Allosteric effects of S-glutathionylation on the BAK1 ensemble. The local KL divergence calculated for ϕ, ψ, and ${\chi }_1$ dihedral angles in BAK1 S-glutathionylated on (a) C353, (b) C374, and (c) C408, all with respect to the nonglutathionylated BAK1 ensemble. (a–c) KL divergence is shown in the PyMOL B-factor putty representation, where the color shows KL divergence on separate scales for each simulation set from zero (blue) to the highest KL divergence value in the set (red), to highlight differences in local KL divergence between residues within each ensemble. Because the color scales are separate, (a–c) should not be compared with one another. (d) KL divergence values by residue with secondary structure from the crystal structure shown (30, 67). To see this figure in color, go online.