Fig. 2.

(A) Crystal structure of compound 1a (green carbon atoms) bound to InhA (yellow carbon atoms) (PDB ID code 5G0S). The inhibitor occupies three distinct subsites, which are depicted by colored ovals; red oval: catalytic site (site I); yellow oval: hydrophobic site (site II); green oval: hydrophilic site (site III). Selected residues are displayed as sticks. NADH is displayed with pink carbon atoms. The active site loop of InhA is displayed in orange. (B) Overlay of all five series [compounds 1a (green carbon atoms) (PDB ID code 5G0S); 2a (yellow) (PDB ID code 5G0T); 4a (orange) (PDB ID code 5G0U); 6a (cyan) (PDB ID code 5G0V); and 8a (red) (PDB ID code 5G0W)]. The proteins from the complexes were superimposed, and only the bound compounds and NADH from the complex of InhA with compound 1a are shown for clarity. The compounds occupy the three sites marked in A, and compounds 6a and 8a occupy an additional subsite above the adenine of NADH marked in cyan. A and B are shown in same orientation.