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. 2010 Jan 5;107(3):1082–1087. doi: 10.1073/pnas.0909181107

Fig. 2.

Fig. 2.

Small-molecule inhibitors of FAS II enzymes. (A) FAS II pathway and structures of select, existing antimicrobials (blue) and some of the newly identified small-molecule inhibitors (red) against their target enzymes. The structures used for the virtual screenings are also shown. E. coli viability data for FAS II pathway enzymes from three independent gene deletion studies are indicated: uniformly essential (red), dispensable (black), or conflicting deletion phenotype (blue) enzymes. (B) The active site of E. coli FabD (Protein Data Bank: 2g2z, in red) superimposed on human mitochondrial MCAT (Protein Data Bank: 2c2n, in blue) with two docked ligands: FDi2 (cyan) and FDi14 (yellow). (C–G) Interactions of selected inhibitors in the active sites of their respective targets: (C) FDi2 in E. coli FabD after 8 ns MD; (D) FDi10 docked to S. aureus FabD homology model built from E. coli FabD; (E) ECi8 docked to S. aureus FabF; (F) ECi16 docked to E. coli FabI; and (G) ECi23 in a homology model of E. coli FabZ after 8 ns MD.