Skip to main content
. 2022 Jun 14;27(12):3825. doi: 10.3390/molecules27123825

Figure 1.

Figure 1

Results of MD simulation for reference compound SB with GSK3β protein. (a) Chemical structure of reference compound SB216763. (b) Diagram of upper-wall restraint to keep ligand inside the binding site. (c) Time traces of protein–ligand non-bonded energies (blue line), which are the sum of electrostatic (red) and vdW (green) energies for SB216763 bound systems. (d) Distance distribution of SB216763 with three significantly interacting residues during the final 200 ns. The blue line represents the distance between ligand:N1 and P136:O. The magenta and green lines represent the distance of ligand:N1 with E137:O and ligand:C17 with C199:CB, respectively. The SB216763 is represented as a stick model. (e) Binding mode of SB216763 with the ATP-binding site in the GSK3β protein. (f) A 2D diagram for the binding mode.