Figure 3.

Aggregate results of the TTMD simulations performed on the five investigated CK2 complexes. On the horizontal axis, the experimentally determined affinity value (expressed as K_d) is reported, while on the vertical axis, the average MS coefficient is indicated. Each dot is color-coded as green or red and classified as a tight or weak binder based on the MS cutoff value of 0.004. For the complex 2ZJW, two different ligand protonation states were considered, but only one aggregate result (the average of the two states) is reported in the plot.