Figure 2.

Wild-type and mutant simulations suggest that loop 3 (L3) is a potential allosteric site. (A) Correlated motions during wild-type Ras (upper triangle) and Rho (lower triangle) simulations. Correlations with L3-S1-S2 are highlighted with dashed green ovals. (B) Simulations with L3 D47A/E49A mutants (blue lines) display increased flexibility of SI and L3 over wild-type simulations (black lines). α5 R161A/R164A mutants (orange lines) are also shown. Dashed lines represent replicate simulations, two for each system (see the Supporting Material for details).