The catalytic role of glutathione transferases in heterologous anthocyanin biosynthesis

<p>Electronic energies, entropies, enthalpies, Gibbs free&nbsp;energies, and lowest frequencies of the QM-calculated structures (<em>QM_Energies.xlsx</em>).</p> <p>Gaussian 16 input and output files, and optimized geometries in MOL2 format,&nbsp;for all QM-calculated structures <em>(QM_calculations.zip</em>).</p> <p>Input coordinates, topology file (in Amber and PDB formats) and output geometries (in PDB format) for the Molecular Dynamics equilibration of the GST-GSH-flav-3-on-4-ol&nbsp;(<strong>7</strong>) ternary complex (<em>MD_equilibration.zip</em>).</p> <p>Optimized geometries for the&nbsp;PtGSTF8-catalyzed deprotonation-protonation reaction: flavan-3-on-4-ol (<strong>7</strong>), transition state for&nbsp; deprotonation (<strong>7-TS</strong>), deprotonation product (<strong>8-enolate</strong>) and cyanidin (<strong>8-B4</strong>) bound to the wildtype enzyme and the C13S variant&nbsp; (<em>QMMM_optimized_structures.zip</em>).</p> <p>&nbsp;</p> <p>&nbsp;</p>