Supplementary Data for "Substrate-Assisted Mechanism for the Degradation of N-glycans by a Gut Bacterial Mannoside Phosphorylase"

<p>This dataset contains atomic coordinates of the molecular dynamics simulations described in &quot;Substrate-Assisted Mechanism for the Degradation of N-glycans by a Gut Bacterial Mannoside Phosphorylase&quot; by M. Alfonso-Prieto, I. Cuxart, G. Potocki-V&eacute;ron&egrave;se, I. Andr&eacute; and C. Rovira, published in ACS Catalysis (https://doi.org/10.1021/acscatal.3c00451). Further details on the setup of the simulations can be found in the Supplementary Information of the article.&nbsp;</p> <p>If you use this dataset, please cite this zenodo upload (https://doi.org/10.5281/zenodo.7704778), as well as the&nbsp;the original journal article (https://doi.org/10.1021/acscatal.3c00451).&nbsp;</p> <p>This dataset is organized in the following folders:</p> <p><strong>Snapshots_Figures_Main_Text.zip</strong>, that contains a README.txt file and:</p> <p><strong>- Figure_3</strong> contains&nbsp;representative structures (atomic coordinates)&nbsp;of the hexameric form of UhgbMP in complex with 3 different disaccharide molecules, Man-b-(1,4)-GlcNAc, Man-b-(1,4)-Glc and Man-b-(1,4)-Man.</p> <p><strong>- Figure_4</strong> contains representative structures (atomic coordinates) of the hexameric form of UhgbMP at the three minima observed along the reaction coordinate corresponding to phosphorolysis of&nbsp;the disaccharide Man-b-(1,4)-GlcNAc: Michaelis complex (MC), transition state (TS) and product (P) complex.</p> <p>Files in this dataset are in PDB format. For&nbsp;all structures, the solvation box (water and ions) has been stripped to reduce file size. See README.txt inside <a href="https://zenodo.org/api/files/f3836540-b7b6-4820-87b3-7fa5dff7840c/Snapshots_Figures_Main_Text.zip">Snapshots_Figures_Main_Text.zip </a>for more information.</p>