Figure 2.

Molecular docking analysis of reference compound and 1 to the IKKβ protein complex. a) The KD domain of IKKβ is displayed in the ribbon form. The activation loop, gatekeeper residue (Met 96), hinge region (Glu97-Cys99) are visualized. Low-energy binding conformations of b) 1 and c) reference compound to IKKβ protein complex were generated by virtual ligand docking. Small molecules inhibitor 1 and reference compound is depicted as a ball-and-stick model showing carbon (yellow), hydrogen (grey), oxygen (red) and nitrogen (blue) atoms. H-bonds are indicated as dotted lines. The binding pocket of the IKKβ is represented as a translucent green surface.