Structural basis for uracil removal from DNA by human SMUG1

Human single-strand-selective monofunctional uracil DNA glycosylase 1 (hSMUG1) removes uracil, 5-hydroxymethyluracil (5hmU) and 5-fluorouracil (5FU) from DNA, thereby initiating the base excision repair (BER) process. hSMUG1 plays a key role in maintaining genomic integrity and is implicated in cancer biology. This dataset contains the input files used to generate topologies and initial coordinates for free energy calculations for the transformation between uracil binding poses, as well as transformations between uracil and thymine. These files are provided in free_energy_calculations.tar.gz Additionally, the dataset includes input files, coordinates, topologies, and molecular dynamics trajectories for the following systems: binary enzyme-dsDNA complexes containing deoxyuridine (dU) or deoxythymidine (dT), and ternary enzyme-dsDNA-uracil complexes in both native and rotated conformations. These files are provided in prot_DNA_uracil.tar.gz Please, feel free to download and use these datasets for your own research. Thank you for your interest in our research!