FIGURE 6.

A, proposed orientation of TLM and PK940 in the C171Q KasA active site. The figure was made using PyMOL (36). B, the structure of two ligands docked to KasA have been overlaid. In yellow is a hypothetic compound generated by linking TLM and PK940 through the TLM C3 position. Compound 12 is shown in blue. The bound ligand structures were calculated using the DOCK6 suite of dock programs with default parameters (29, 31). The substituents occupy the pantetheine-binding pocket consistent with the ILOE data.