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. Author manuscript; available in PMC: 2022 May 13.
Published in final edited form as: J Med Chem. 2021 May 5;64(9):6262–6272. doi: 10.1021/acs.jmedchem.1c00296

Figure 3.

Figure 3.

Molecular docking of macrocycle 5 to the co-crystal structure of Mtb20SOG (PDB 5TS0) executed with Schrödinger’s Glide. A) Overlay of macrocycle 5 (yellow) and parent N,C-capped dipeptide PKS-2208 suggests that the two have similar binding modes. Hydrogen bonds are indicated by dashed yellow lines. B) Molecular surface representation of the Mtb20SOG in complex with macrocycle 5. The binding pocket is depicted by a dark gray surface.