Overall properties assessed by MD simulations.

<p>RMSD values for free enzyme (black curve), αTh-PPACK (red curve), secondary structure deviation in free αTh (green curve) and in complexed αTh (blue curve), for light chain (“L”, panel <b>A</b>) and heavy chain (“H”, panel <b>B</b>); (<b>C</b>) H-bonds formed between coil-surrounded PPACK site in free αTh (black curve) and complexed form (red curve); (<b>D</b>) Total intramolecular H-bonds formed between residues for free αTh (black curve) and complexed αTh (red curve). Details in the <i>Experimental Methods</i> section.