Fig. 3.

Activation segment helix movement depends on its phosphorylation status. (A) Plane projection of residue intervals used for angle calculations. The change in the angle value describes a relative movement of these elements in respect to others. Apex points of the angle are represented by centre of geometry (cog) for each of the selected residue intervals throughout simulation time. Cog is visualised on the plane projection with semi-transparent ovals of the same colours as displayed residue intervals. Reference angle value (14.9°) corresponds to the autoinhibited crystal conformation. (B) Boxplot representation of observed angle values in MKK4 systems with different phosphorylation patterns (excluding the data of the first 250 ns of each simulation). The dashed black line in the box represents the median. Box displays the quartiles of the dataset (25–75%) and whiskers the rest of the data within 1.5 times of the interquartile range (IQR). Outliers are indicated with black diamonds. Reference angle value (14.9°) of the autoinhibited state is indicated with yellow line. (For interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article.)