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. Author manuscript; available in PMC: 2013 Dec 16.
Published in final edited form as: J Med Chem. 2012 Oct 15;55(20):10.1021/jm301160h. doi: 10.1021/jm301160h

Figure 5.

Figure 5

Structural overlays of benzofuran NMT inhibitors: (a) 22 (1.84 Å resolution, PDB code: 4B12, C purple), 25 (1.58 Å resolution, PDB code: 4B13, C cyan) and 26 (PDB code: 4B14, C green) share identical binding positions and rigidify the movement of H213 (binary complex, 1.56 Å resolution, PDB code: 4B10, C grey) to a single conformation (ternary complexes, C yellow); (b) opposite orientation adopted by the carbonyl moiety in 13 (1.59 Å resolution, PDB code: 4B11, C magenta) compared to the one in 26 (PDB code: 4B14, C green) push H213 away from the ligand. Atoms are colored: N blue, O red, H2O red sphere.