Figure 3.

Conformational ensembles of SrtA in three liganded forms. (A) SrtA_Ca. (B) SrtA_Pep. (C) SrtA_Pep/Ca. The information presented is the same as in Fig. 2, C and D, except that the free-energy surfaces are calculated from the REST simulations on the three liganded forms. Each free-energy basin is illustrated by 10 conformations within the first contour (at 0.5 kcal/mol) around the minimum, with only the active-site loop displayed (in blue) along with model 1 of 2KID (gray with active-site loop in orange). To see this figure in color, go online.