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. 2014 Jun 19;136(26):9308–9319. doi: 10.1021/ja412434f

Figure 5.

Figure 5

Views from X-ray crystal structures of compound 17 complexed to CBP (PDB 4NR5) and BRD4(1) (PDB 4NR8) BRDs. For CBP: (A) view showing the H-bond interactions between the oxygen of the isoxazole of 17 and N1168 (3.02 Å), and between the nitrogen of the isoxazole and a water (2.75 Å) (water = red spheres), and (B) surface view with shaded regions indicating regions targeted by N-1 and C-2 benzimidazole substitution according to Figure 3. For BRD4(1): (C) view showing the H-bond interactions between the oxygen of the isoxazole of 17 and N140 (3.08 Å), and between the nitrogen of the isoxazole and a water (2.91 Å); the H-bond between the benzimidazole N-3 of 17 and a water molecule is also shown (2.71 Å), and W81 from other ligand-bound structures (carbon = magenta) is overlaid to illustrate the shift in W81 side-chain position (PDB 3MXF, 4E96, 4C67),47,49,60 and (D) surface view.