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Starting conformations of DCE in the active site of DhlA. A has the DCE is the same position as found in the crystal structure of the enzyme⋅substrate complex (COMF2). Structure in B is the last coordinate set from a molecular dynamics simulation of DhlA starting with the same crystal structure (COMF1). The conformation of DCE in both structures is gauche. The dashed lines show the interaction between OD2 of Asp-124 and C2 of DCE (OD2⋅⋅⋅C2).
