The catalytic role of glutathione transferases in heterologous anthocyanin biosynthesis

Electronic energies, entropies, enthalpies, Gibbs free energies, and lowest frequencies of the QM-calculated structures (<em>QM_Energies.xlsx</em>). Gaussian 16 input and output files, and optimized geometries in MOL2 format, for all QM-calculated structures <em>(QM_calculations.zip</em>). 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 (<strong>7</strong>) ternary complex (<em>MD_equilibration.zip</em>). Optimized geometries for the PtGSTF8-catalyzed deprotonation-protonation reaction: flavan-3-on-4-ol (<strong>7</strong>), transition state for 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 (<em>QMMM_optimized_structures.zip</em>).