Molecular Dynamic Simulation to Explore the Molecular Basis of Btk-PH Domain Interaction with Ins(1,3,4,5)P4
Figure 3
The snapshot structures taken at time 20 ns of wild type and all “functional mutations” complexes from MD simulation. Ligands and surrounding important residues are labeled and shown in stick, while hydrogen bonds are displayed in yellow dashed lines. (a) Wild type complex; (b) R28C mutation complex; (c) R28H mutation complex; (d) K12R mutation complex; (e) K19E mutation complex; (f) E41K mutation complex; (g) K12R-R28C mutation complex; (h) K12R-R28H mutation complex.
