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. Author manuscript; available in PMC: 2016 Jan 1.
Published in final edited form as: Crit Rev Biochem Mol Biol. 2014 Nov 3;50(1):31–53. doi: 10.3109/10409238.2014.978975

Figure 8.

Figure 8

Medicinal chemistry considerations of Rtt109 HATs. (A) Crystallographic binding sites of acetyl-CoA (left) and the presumed binding and contact sites (purple surfaces) of histone-lysine (middle) and histone substrates (right) using PDB ID 2ZFN (cartoon, light blue). (B) Structure of Rtt109-Vps75 complex (left, PDB ID 3Q66). Red circle demarks the putative H3-H4-binding pocket. Tertiary structure of Rtt109 (far right) with druggable binding site predicted by DoGSiteScorer. Volkamer A, Kuhn D, Grombacher T, et al. (2012). Combining global and local measures for structure-based druggability predictions. J Chem Inf Model 52:360–72. Shown as solid surface colored by atom type: N, dark blue; O, red; C, light blue. (C) Chemical structure of a reported inhibitor of Rtt109 HAT activity in vitro, identified by a CPM-based HTS (Lopes da Rosa et al., 2013). All biomolecular representations were constructed using PyMOL.