Supplementary data for "Constrained Catalytic Itinerary of a Retaining 3,6-Anhydro-D-Galactosidase, a Key Enzyme in Red Algal Cell Wall Degradation"
Creators
- 1. School of Molecular Sciences The University of Western Australia 35 Stirling Hwy, Crawley, 6009, Australia
- 2. Departament de Química Inorgànica i Orgànica (Secció de Química Orgànica) and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, 08028 Barcelona, Spain
- 3. CNRS, Sorbonne Université, FR2424, Station Biologique de Roscoff, Roscoff, 29688, France
- 4. CNRS, Sorbonne Université, UMR8227 Laboratory of Integrative Biology of Marine Models, Station Biologique de Roscoff, Roscoff, 29688, France
- 5. School of Biomedical Sciences The University of Western Australia 35 Stirling Hwy, Crawley, 6009, Australia
- 6. Department of Inorganic and Organic Chemistry (Section of Organic Chemistry) Institute of Computational and Theoretical Chemistry (IQTCUB) Martí i Franquès1, Barcelona, 08028, Spain
- 7. Institució Catalana de Recerca i Estudis Avançats (ICREA) Passeig Lluís Companys, 23, Barcelona, 08010, Spain
- 8. ARC Training Centre for Next-Gen Technologies in Biomedical Analysis, School of Molecular Sciences The University of Western Australia 35 Stirling Hwy, Crawley, 6009, Australia
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.
Files
Figure_mechanism.zip
Files
(19.9 MB)
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