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. 2014 Mar 5;57(6):2773–2788. doi: 10.1021/jm500066b

Figure 2.

Figure 2

X-ray crystal structure of 20b (blue) bound to PvNMT (green). (A) 20b bound to PvNMT. The 3-methoxyphenyl substituent forms the intended interactions with Ser319 and Phe105, in addition to the deeply buried hydrophobic scaffold and salt bridge interaction observed in 1. (B) The oxadiazole linker is sandwiched between two aromatic residues, rationalizing the affinity enhancement in moving to an aromatic heterocycle from the ester linker in 4b. Dashed lines are drawn to highlight key interactions between the enzyme and the ligand.