Fig. 6

Computational analysis and predictive modelling of discovery of small molecule inhibitors of KLF7-DNA interaction interface. a The predicted model structure of the zinc-finger domain of KLF7. The overall fold of KLF7 monomer in complex with DNA is presented as a cartoon model. Zinc ions are shown as orange spheres. b Representation of the most preferable druggable site in KLF7. The binding pocket, identified by SiteMap and metaPocket, is shown as solvent surface, coloured by atom charge. c Overlay of the top three compounds. Compound#1 (yellow), Compound#2 (violet), Compound#3 (orange). Main interacting residues for the three scaffolds are displayed