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 1
The αβ-tubulin dimer and DAMA-colchicine.
(A) The α-tubulin and β-tubulin heterodimer (PDB ID: 1SA0). α-tubulin is shown in green cyan and β-tubulin is shown in tv_blue color. Regions of colchicine binding pocket are highlighted with different colors; the T5 and T7 loop with orange color, the cylindrical H7 and H8 helices with yellow and red color respectively, and B9 sheet is with magenta color. The GTP and GDP are shown using spacefill models. The white, grey, red, blue and golden yellow colors represent carbon, hydrogen, oxygen, nitrogen and phosphorous atoms, respectively. The DAMA-colchicine has been shown using stick model where green, grey, blue, red and yellow colors represent carbon, hydrogen, nitrogen, oxygen and sulphur atoms respectively (B) Structure of DAMA-colchicine: Ring A and C show trimethoxy benzene and methoxytropone ring and seven member B ring join A and C ring with mercaptoacetyl group.