Fig 5. Predicted binding position of inhibitory and non-inhibitory bisindolylmaleimides at the nucleotide binding site of C₄ plant PPDK.

(a) Bisindolylmaleimide IV (cyan) docked to the nucleotide binding domain of PPDK (PDB 5JVL chain D). Only parts of the whole structure are shown for clarity. Almost identical binding poses are among the top-rated docking results of all bisindolylmaleimides tested and proven to be effective in this study. The structure of the related but non-inhibitory compound bisindolylmaleimide XI is shown in magenta. Severe clashes of this compound occur with residues Arg95 and Glu324 and are highlighted by red circles. (b) Bound nucleotide analogue 2’-Br-dAppNHp in 5JVL chain D.