Figure 5.

Docking and MD of compound 27 at TUB075 binding site. (A) Superposition of docked 27 onto the experimental solution found for TUB075. Note that the added extension points toward the α,β interface. α-Tubulin in green, β-tubulin in cyan, TUB075 in cyan sticks and 27 in magenta sticks. Important residues for the binding are shown in sticks and labelled and hydrogen bonds are represented as black dashed lines. (B) Solvent-corrected binding energies (kcal·mol⁻¹)⁴⁸ between 27 and individual residues in α- (C) and β-tubulin (D) collected over 500 snapshots taken from the MD simulation. For clarity, a cutoff of 0.9 kcal mol⁻¹ was used.