Figure 4.

Predicted docking models for 5 and 7 binding in the CS. The crystal structures (PDB: 1SA0) of α- (white) and β-tubulin (red) are shown as ribbon diagrams. The distances calculated to be less than 5 Å between heavy atoms are represented by dashed lines. Docking models of compounds (gray skeleton with oxygen in red and nitrogen in blue) 5 (A) and 7 (B) in the CS are shown. Superimposition of docked compound 5 or 7 shows H-bonds with the side chain of αVal181 or βVal315, respectively. (C) Comparison of docking mode of 5 (green) with that of 7 (blue) in CS.