Figure 5

Binding mode of ACoA. A) Final poses of the single-ACoA simulation C1 (cyan; 37 ns) and of the dual-ACoA simulation C2 (green; 31 ns) are superimposed with the PDB structure 3H77 (ACoA orange - starting position; anthranilate-Cys₁₁₂ in magenta – overlaps with ACoA _C1 ). Phe32, Arg153, Asn154, Phe218, His257, Asn287 and Ser317 of the single-ACoA simulation at 37 ns are shown as dark cyan sticks. B) Decomposed energy contributions per residue (at least for one MD >0.5 kcal/mol) determined by MM-GBSA methods for the MD simulations C1 (cyan) and C2 (chain A – red; chain B – black).