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Subtle structural features of the QueE reactant complex are crucial for enzyme reactivity. (A) Reaction scheme for QueE. (B) A series of docking, MD, DFT, and QM/MM studies have demonstrated the importance of divalent ion identity and substrate deformation to both stabilize the reactant complex and facilitate catalysis. Decreased flexibility in the C-terminal tail was also observed following reaction initiation in QueE (PDB accession codes: 4NJI).
