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. 2022 Oct 4;144(41):19070–19077. doi: 10.1021/jacs.2c08128

Figure 2.

Figure 2

Activity assay-based screening identified compounds 1–5 bind to the allosteric pocket and the channel which links to the substrate binding site. (A) Chemical structure of compounds 1–5. (B) In vitro enzyme assay of compounds 1–5 against PfATC (50 nM, n = 3). (C) Overall structure of the PfATC in complex with compound 1 (PDB ID: 7ZST), the 120 s loop is highlighted in light magenta, and compound 1 is shown in spheres. The 2Fc–Fo density map of compound 1 is contoured at 1.2 σ. (D) Key interactions between the binding site of PfATC and compound 1; the surface of PfATC is shown in gray. (E) Ribbon representation of the Fragment A:PfATC complex superimposed on the compound 1:PfATC complex. Fragment A and compound 1 bind in a similar allosteric pocket, part of compound 1 extends to the channel which links to the allosteric pocket.