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. Author manuscript; available in PMC: 2022 Nov 23.
Published in final edited form as: J Med Chem. 2022 Jan 10;65(3):2342–2360. doi: 10.1021/acs.jmedchem.1c01779

Figure 1.

Figure 1.

(A) Structures of selective BET bromodomain inhibitors. Key motifs are shown in red. (B) Cocrystal structure of GSK778 (orange) with BRD4 D1 (PDB 6SWN). The pyrrolidyl ring forms a water-bridged hydrogen bond with Asp144 and Asp145. (C) Cocrystal structure of DW34 (green) with BRD4 D1 (PDB 7MLR). The N,N-dimethyl ethylamino group interacts with Asp144 and Asn140 via a water-bridged hydrogen bond. The WPF shelf is shown (residues 81–83). Select structured waters are indicated as red spheres. Hydrogen bonds are shown in yellow dash lines.