Figure 8.

Comparison of the crystal structure and the docked pose. (A) Docked pose of compound 118a is overlaid with the crystal structure of GP–118a. 118a in the crystal structure is shown in cyan and gray for the docked pose; protein side chains that have large conformational differences or hydrogen bond to the inhibitor are shown as blue (GP1) and red (GP2) sticks for the crystal structure and gray sticks for the structure used in docking. (B) Comparison of the docked pose of compound 118 (gray sticks) with the bound mode in the crystal structure (orange sticks). Protein side chains are colored as in (A). The orange broken bonds represent hydrogen bonds.