Published May 5, 2022
| Version v1
Dataset
Open
Dataset for the Manuscript: Structural and mechanistic insights into the cleavage of clustered O-glycan patches-containing glycoproteins by mucinases of the human gut (in revision)
Authors/Creators
- 1. Institute of Biocomputation and Physics of Complex Systems, University of Zaragoza, Mariano Esquillor s/n, Campus Rio Ebro, Edificio I+D, Zaragoza, Spain
- 2. Departament de Química Inorgánica i Orgánica (Secció de Química Orgánica) and Institut de Química Teorica i Computacional (IQTCUB), Universitat de Barcelona, 08028 Barcelona, Spain
- 3. Copenhagen Center for Glycomics, Department of Cellular and Molecular Medicine, University of Copenhagen, Copenhagen, Denmark
- 4. Departamento de Química, Universidad de La Rioja, Centro de Investigación en Síntesis Química, E-26006 Logroño, Spain
- 5. Departamento de Biofísica e Farmacologia, Instituto de Biociências, Universidade Estadual Paulista (UNESP), Botucatu, Brazil
Description
This dataset provides the classical and QM/MM MD simulation trajectory data to the manuscript:
Structural and mechanistic insights into the cleavage of clustered O-glycan patches-containing glycoproteins by mucinases of the human gut
The data set contains classical MD simulations of AM0627 with three substrate peptides P1, P2, P9, and BT4244 with glycopeptides, as well as QM/MM metadynamics simulations for our manuscript. PDB files for Figures 4,5 and Figure S5-8,10 are also included.