Figure 2.

Crystal structure of compound 3 (carbon atoms white) bound to BpIspF (PDB 3KE1) depicting the active site comprised of chains A (light green ribbon) and B (dark green ribbon). Overlaid are binding poses of fragments FOL8395 (carbon atoms cyan) and cytidine monophosphate (carbon atoms yellow) from PDB entries 3JVH and 3F0G, respectively¹⁰ Ligand oxygen atoms are colored red, nitrogen blue, and phosphorus orange. Active site residues critical for ligand binding with high conservation across pathogenic organisms are indicated. Residues 64–72 from chain A were unmodeled due to poor electron density in the diffraction data. Residues 60–63 were removed from image for clarity. Image created using PyMol ¹⁴.