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. Author manuscript; available in PMC: 2021 Jul 12.
Published in final edited form as: ACS Infect Dis. 2021 May 5;7(7):1932–1944. doi: 10.1021/acsinfecdis.0c00909

Figure 4. Sites 1 and 2 with the doorstop pocket create an extended druggable surface.

Figure 4.

A. The re-face and si-face of the FAD are indicated. All the nucleophilic redox centers of the enzyme localize at the si-face of the cofactor, while the NADPH binding site is at the re-face. B. Druggable sites identified by X-ray fragment screening in SmTGR extend from the re-face side of the FAD and are close to each other. Distances between the closest atom of the ligands found in the three adjacent secondary sites are reported. The “doorstop pocket”, identified in a previous report,40 is highlighted by a green surface. Site 1 and Site 2 are shown by cyan and orange surfaces, respectively.