Skip to main navigation Skip to search Skip to main content

Supplementary data for "Constrained Catalytic Itinerary of a Retaining 3,6-Anhydro-D-Galactosidase, a Key Enzyme in Red Algal Cell Wall Degradation"

  • Michael D. Wallace (Contributor)
  • Irene Cuxart (Contributor)
  • Thomas Roret (Contributor)
  • Laura Guée (Contributor)
  • Aleksandra Debowski (Contributor)
  • Mirjam Czjzek (Contributor)
  • Carme Rovira (Contributor)
  • Keith Stubbs (Contributor)
  • Elizabeth Ficko-Blean (Contributor)

Dataset

Description

This dataset contains molecular dynamics simulations data described in the article "Molecular movement of bicyclic 3,6-anhydro-D-galactose found in the red algal cell wall demonstrates a highly constrained conformational itinerary during catalysis" by M. D. Wallace, I. Cuxart, T. Roret, L. Guée, A. W. Debowski, M. Czjzek, C. Rovira, K. A. Stubbs and E. Ficko-Blean. Further details on the setup of the simulations can be found in the Supplementary Information of the article. 

If you use this dataset, please cite this Zenodo upload (Zenodo DOI), as well as the the original journal article (journal DOI)

Description of the dataset

The dataset contains de following folders:

Figure_mechanism.zip: PDB of the structures in the figure (MC, TS1, GEI, GEI', TS2, P), free energy landscapes (FES_glyco, FES_deglyco, FES_puck), data of the interatomic distances involved in the reaction along the reaction coordinate.

More data can be made available upon reasonable request.
Date made available2024
PublisherZenodo

Cite this