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. Author manuscript; available in PMC: 2023 Jan 24.
Published in final edited form as: J Chem Inf Model. 2021 Dec 30;62(2):324–339. doi: 10.1021/acs.jcim.1c00868

Figure 2.

Figure 2.

Proposed reaction catalyzed by HepI. In the presence of both substrates, the putative catalytic base (Asp13) abstracts a proton from the Kdo2-Lipid A. The proton transfer facilitates a nucleophilic attack of the oxyanion of the Kdo2-Lipid A to the anomeric carbon of the heptose on the ADP-Hepto form the two products ADP and Heptosyl-Kdo2Lipid A.