Figure 2.
Model of (a) parent benzanilide 20, (b) optimized benzanilide 38, and (c) extended urea inhibitor 43 docked in the active site of PtpA (PDB ID 1U2P)14 using DOCK 6.4.16 Hydrogen bonds (green lines) between each inhibitor and active site residues are shown. His49 is emphasized to show H-bonding with compound 43, and Trp48 is emphasized to show pi-stacking interactions with 38 and 43.
