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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 3

Druggable Site Visualizer (DSV) mapping of the top FTMap consensus sites (CSs).

FTMap CSs are shown as red spheres on X-ray structures (Panel A) and as spheres colored according to representative MD centroids (Panel B). In each panel, the top row displays the top five CSs reported by FTMap; the bottom row displays the top 10 CSs. DSV displays sphere size correlated to FTMap CS rank. For graphical purposes, the FTMap CSs from all representative MD centroids are mapped onto the structure of the highest ranked MD centroid. If present during the FTMap mapping calculations, the H3-histone N-terminal tail (present in 2V1D and MD Bound) and the SNAIL1 N-terminal peptide (present in 2Y48) are highlighted as purple spheres. The H3-histone N-terminal tail and SNAIL1 N-terminal peptide were rendered more transparent when there was overlap with FTMap spheres. Solid arrows highlight new CSs at the AOD/SWIRM interface not observed in the X-ray structures and hollow arrows highlight new CSs at the AOD/Tower interface not observed in the X-ray structures (cf. 2V1D H3-Absent with MD Bound H3-Absent and 2V1D H3-Present with MD Bound H3-Present).

Figure 3