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

Figure 6.

Figure 6

(A) View from X-ray crystal structure of compound 59 (carbon = yellow) complexed to CBP, showing the H-bond interaction between the oxygen of the isoxazole of 59 and N1168 (3.08 Å), and the nitrogen of the isoxazole and a water molecule (2.83 Å) (water molecules are red spheres) (PDB 4NR7). (B) Surface view from same with shaded regions indicating regions which were targeted by N-1 and C-2 benzimidazole substitution according to the strategy described in Figure 3. Overlaid with crystal structure of compound 17 (carbon = magenta) complexed to CBP. The aryl group of compound 59 and R1173 form an apparent cation−π interaction.