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Expanding the Druggable Space of the LSD1/CoREST Epigenetic Target: New Potential Binding Regions for Drug-Like Molecules, Peptides, Protein Partners, and Chromatin

Figure 2

Druggable Site Visualizer (DSV) workflow and graphical interface.

The DSV Visualize function allows the user to easily view predicted binding sites on multiple receptor structures by mapping FTMap Consensus Sites (CSs) and SiteMap sites on a receptor and displaying the results with Visual Molecular Dynamics (VMD). DSV automated processing of an ensemble of structures displays the predicted binding sites onto a representative user-defined reference structure (in this case the top ranked MD centroid). After sourcing the DSV script, a single text on the command line instructs DSV to load the reference structure, align the remaining centroids to the reference, and then display FTMap CSs as spheres and SiteMap sites as surfaces. The spheres are sized according to CS rank and colored according to their centroid rank. The SiteMap surfaces are also colored according to centroid rank.

Figure 2