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. Author manuscript; available in PMC: 2010 Sep 15.
Published in final edited form as: Biochemistry. 2009 Sep 15;48(36):8644–8655. doi: 10.1021/bi9009055

Figure 4.

Figure 4

The active sites of PqsD and Cys112Ala PqsD are occupied by covalently bound and noncovalently bound ligands. (A) Stereoview of the positive difference density calculated after omitting anthranilate and anthraniloyl-CoA from a round of refinement of the liganded native structure. The map is contoured at 3σ and is depicted along with the ligands from the final refined model. (B) Magnified stereoview of the interaction between Cys112 and anthranilate illustrating the continuous density consistent with a covalent interaction. The displayed omit map was calculated as described for panel A and is shown contoured at 3σ along with the final refined model. (C) Stereoview of the positive difference density, shown in dark blue, calculated after omitting anthranilate from a round of refinement of the Cys112A PqsD structure. A noncovalently bound molecule of anthranilic acid is present in the active site. The map is contoured at 3σ and is depicted along with anthranilate from the final refined model. Nearby side chains are shown along with the final 2Fo-Fc map contoured at 1.2σ.