Cryo-EM structure and dynamic catalytic mechanisms of prokaryotic single-subunit acetyl-CoA carboxylase

Thank you for your interest in our work. All data and input files required to reproduce the molecular dynamics (MD) simulations and subsequent analyses are provided. The .tpr files necessary to rerun the simulations are available in the md_run_and_MMPBSA_input_files directory, while the corresponding trajectories are deposited in MD_results. Analysis scripts in the form of Jupyter notebooks (.ipynb) for reproducing MD analyses and predicted-structure clustering are provided in MD_analysis and predicted_structure_clustering, respectively. Results of structural comparison and ligand binding are supplied as PyMOL session files (.pse) in structure_comparation_and_ligands_binding.