Structural Determinants of Mac1 Inhibition: Lessons from Ligand Binding Patterns

This dataset accompanies the study "Structural Determinants of Mac1 Inhibition: Lessons from Ligand Binding Patterns" and contains the computational and structural data used to investigate ligand recognition and inhibition mechanisms of the SARS-CoV-2 Macrodomain Mac1.

The dataset comprises molecular dynamics simulation data, structural models, ligand-protein interaction analyses used to characterize binding modes and identify key determinants of inhibitor recognition. The analyses focus on understanding how distinct ligand binding patterns influence interactions within the Mac1 active site and contribute to inhibitory activity.

Contents

• Prepared protein–ligand complex structures
• Molecular dynamics simulation trajectories
• Representative conformations
• Ligand binding poses
• Protein–ligand interaction fingerprints and contact analyses
• Protein–ligand interaction UMAP analysis
• Protein-ligand interaction analyses
• MSA
• Free energy surfaces