FIG 5.

(A) The typical binding mode of triazole class is represented by compound 7i (gray carbons) in the MtPanK active site (PDB ID 4BFW). Key residues (as lines) involved in the interactions are shown in yellow. (B) Showing the typical binding mode of the biaryl class exemplified by compound 24j (green carbons) and compound 25b (pink carbons) representing acid and amide functionality at ether linkage, respectively, in the MtPanK active site (PDB ID 4BFY and 4BFZ). Key residues (as lines) involved in the interactions are also shown in the respective ligand carbon colors. In the case of the amide structure, Arg238 has a different rotamer, whereas Tyr182 has shown a tendency of having two different rotamers. (C) Superposition of the active site of MtPanK crystal structures showing triazole compound 7i (green), biaryl compound 24j (gray), phosphopantothenate (yellow, PDB ID 2ZSA), and CoA (cyan, PDB ID 2GES). (D) Superposition of triazole as represented by compound 7i (yellow carbons, PDB ID 4BFW) and biaryl as represented by compound 24j (green carbons, PDB ID 4BFY) in the MtPanK active site. The active-site residues (as lines) are also shown in the respective ligand carbon colors.