Fig. 3. Re-docking of ICA38 (Cyan) in the MmpL3 active site (A), showing the S3–S5 subsites. The ICA38 top pose was oriented almost at the same position as the original ICA38 co-crystallised ligand (purple). The two key Asp–Tyr pairs, implicated in proton relay, located in the S4 subsite are marked in orange hashed ovals. The putative binding interactions of ICA38 with the MmpL3 binding pocked is represented in 2D on the right panel (B).
