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(A): Flexible alignment of 7s (yellow) and CA-4 (2a)(red). (B,C): Overlay of the X-ray structure of tubulin cocrystallised with DAMA-colchicine (PDB entry 1SA0) on the best ranked docked poses of the 3S/4R enantiomers of (B) 7s and (C) 7r. The B-ring substituted analogues both overlap well on the C-ring of DAMA-colchicine. Ligands are rendered as tube and amino acids as line. Tubulin amino acids and DAMA-colchicine are coloured by atom type, 7s orange and 7t green. The atoms are coloured by element type, carbon = grey, hydrogen = white, oxygen = red, nitrogen = blue, sulphur = yellow. Key amino acid residues are labelled and multiple residues are hidden to enable a clearer view.
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