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. Author manuscript; available in PMC: 2020 Nov 27.
Published in final edited form as: J Am Chem Soc. 2019 Nov 18;141(47):18851–18861. doi: 10.1021/jacs.9b10376

Figure 5.

Figure 5.

Binding pocket for the caC carboxylate and water molecules that contact this group and populate a channel to the surface. (a) Binding pocket for carboxyl of caC as seen in the structure of TDG82-308 bound to cadCF DNA. Select residues of TDG are shown in surface and stick format, with formatting otherwise similar to that in Figure 4. The 2′-F substituent is not shown (for clarity). (b) Water-filled channel from the TDG active site to its surface. The hydrogen bonding network (dashed lines) could facilitate transfer of a solvent proton to caC. Water molecules that contact the carboxylate of cadC are labeled (a, b).