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. Author manuscript; available in PMC: 2018 Mar 8.
Published in final edited form as: Angew Chem Int Ed Engl. 2017 Sep 8;56(43):13392–13395. doi: 10.1002/anie.201705608

Figure 3.

Figure 3

MD average structure for “C7 Acid” model. Key nucleotides are shown in stick form, with hydrogen bonds indicated by broken lines. a) Close up view of C7:N3H+ donating hydrogen bonds to the O5′ leaving group and thus poised to act as the general acid. b) Interactions between the first solvation shell of the Mg2+ ion at the M1 site and both the sugar edge of A9 and the O2′ nucleophile. c) Hydrogen-bonding scaffold supporting the positioning of residue A55 as splayed-out from residue C54, proposed to support in-line fitness.