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. Author manuscript; available in PMC: 2021 Apr 17.
Published in final edited form as: ACS Chem Biol. 2020 Mar 23;15(4):1036–1049. doi: 10.1021/acschembio.0c00058

Figure 5:

Figure 5:

The 142 methyl ester binds to a site that is near Cys356 and orthogonal to the acetyl-lysine binding site. (A) Bar graph depicting BRD4-BD2 1H, 15N CSP magnitudes upon covalent modification with 142 methyl ester in 1H, 15N HSQC experiments. (B) Mapping of CSPs induced by 142 methyl ester in NMR HSQC experiments onto a structure of 142 methyl ester covalently docked at BRD4-BD2 (PDB ID: 4KV4) Cys356 by Michael addition using the Schrödinger small-molecule discovery suite. (C) Bar graph depicting 1H, 15N CSP magnitudes after titration with a histone H4 (residues 1–12) peptide diacetylated at lysines 5 and 8. (D) Mapping of CSPs induced by the diacetylated histone H4 peptide onto a crystal structure of BRD4-BD2 (PDB ID: 4KV4).