Figure 4

ATP binding site. A: Proposed ATP binding site of the 3FHR-based MK5 model. B: Ligand 92 docked in proposed ATP binding site of the MK5 model after 50 ns of MD. Color coding: Backbone Cα-traces: Purple via blue, green and yellow to red from N-terminal to C-terminal; Amino acids important for binding of ligand colored according to atom type (C = grey; H = dark grey; O = red; N = blue); Ligand 92: colored according to atom type (C = yellow; H = dark grey; O = red; N = blue). Hydrogen bonds are displayed as dotted lines.