Exploring the Origin of Differential Binding Affinities of Human Tubulin Isotypes αβII, αβIII and αβIV for DAMA-Colchicine Using Homology Modelling, Molecular Docking and Molecular Dynamics Simulations
Fig 4
Root mean square deviations (RMSD) corresponding to tubulin 1SA0 and αβ-tubulin isotypes.
Root mean square deviations (RMSD) correspond to tubulin 1SA0 (black colour), αβII (red colour)), αβIII (green colour) and αβIV (blue colour) of tubulin isotypes for 25ns MD simulations. RMSD was calculated for αβ-tubulin isotypes excluding the C-terminal region starting from amino acid Ala-428. The RMSD analysis suggests that tubulin 1SA0, αβII, αβIII and αβIV deviate to quite some extent from their starting conformations and reached their equilibrium conformations after 15ns, and then retained their stability with fluctuations between 2.2–2.7Å.