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 3
Comparison of crystal structure and docked conformation of DAMA-colchicine in tubulin 1SA0 and human αβ-tubulin isotypes.
Color scheme for α-tubulin is green_cyan and β-tubulin is tv_blue for tubulin 1SA0 tv_red for isotype βII, tv_yellow for isotype βIII and violet for isotype βIV. Crystal structure of DAMA-colchicine is shown in magenta color, while DAMA-colchicine after docking is shown in green color. The oxygen, nitrogen and sulphur atoms of DAMA-colchicine are shown in red, blue and pale yellow color, respectively. The DAMA-colchicine prefers the αβ tubulin interface in tubulin 1SA0 and tubulin isotypes. (A) Tubulin 1SA0-DAMA-colchicine complex. (B) αβII tubulin isotype-DAMA-colchicine complex (C) αβIII tubulin isotype-DAMA-colchicine complex (D) αβIV tubulin isotype-DAMA-colchicine complex.