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. Author manuscript; available in PMC: 2020 Oct 4.
Published in final edited form as: ACS Catal. 2019 Aug 27;9(10):8985–8990. doi: 10.1021/acscatal.9b03249

Figure 2.

Figure 2.

Representative structures of the active site in (A) the protein-2PG system, and (B) the protein-PEP system. Note that Lys345 is protonated in (B) but not in (A) based on the proposed dehydration reaction mechanism.4 The hydrogen bonds between the phosphate group of 2PG or PEP and the protein, as well as between the hydroxyl group of 2PG and the protein, are depicted with dashed lines. These structures were obtained from the configurations at 360 ns in the production MD trajectories.