Fig. 4: Dynamics of the Ct-extension revealed by MD simulations.

a Salt bridges in the absence (left) and presence (right) of substrates. The structure depicted on the left is the crystal structure subjected to energy minimization, and the structure depicted on the right is a representative snapshot taken from the simulation performed in the presence of substrates. Salt bridges are indicated by dashed lines. Water molecules stabililizing the E569 residue are shown in ball and stick representation. b The orientation of the Ct-extension in the absence and presence of substrates (shown in green and magenta, respectively). The space occupied by succinyl-CoA in the simulated structure is shown in blue.