Fig 9. Docking pose of GSK343 in SmEZH2 and specific structural interactions of ligands.
(A) Homology model of the SET domain of SmEZH2 colored red superimposed with hEHZ2 template colored blue, with docking pose of GSK343 (yellow) at the secondary pocket of SmEZH2. The orange spheres represent SO4 groups and grey spheres represent zinc ions. (B) Blown-up image of the secondary pocket of SmEZH2. Two-dimensional schematic overview of structural interactions observed in the SmEZH2 secondary pocket with (C) GSK343 or (D) cofactor SAM are shown at distances lower than 3.5 Å, with hydrophobic contacts represented by a red arc with spokes radiating towards the ligand atoms they contact and hydrogen bonds indicated by green dashed lines between the atoms involved.