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 (QM_Energies.xlsx). Gaussian 16 input and output files, and optimized geometries in MOL2 format, for all QM-calculated structures (QM_calculations.zip). Input coordinates, topology...

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Bibliographische Detailangaben
Hauptverfasser: Eichenberger, Michael, Schwander, Thomas, Hüppi, Sean, Kreuzer, Jan, Mittl, Peer R. E., Peccati, Francesca, Jiménez-Osés, Gonzalo, Naesby, Michael, Buller, Rebecca M.
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Sprache:eng
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Zusammenfassung:Electronic energies, entropies, enthalpies, Gibbs free energies, and lowest frequencies of the QM-calculated structures (QM_Energies.xlsx). Gaussian 16 input and output files, and optimized geometries in MOL2 format, for all QM-calculated structures (QM_calculations.zip). 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 (7) ternary complex (MD_equilibration.zip). Optimized geometries for the PtGSTF8-catalyzed deprotonation-protonation reaction: flavan-3-on-4-ol (7), transition state for deprotonation (7-TS), deprotonation product (8-enolate) and cyanidin (8-B4) bound to the wildtype enzyme and the C13S variant (QMMM_optimized_structures.zip).
DOI:10.5281/zenodo.8069428