Adelynate kinase clusters generated by gEDES method and top-ranking docking poses obtained with AutoDock and HADDOCK for four ligands

ADK_clusters.zip --> contains cluster representative obtained from a multi-step cluster analysis performed on both the gEDES metadynamics (folder gEDES) and the standard MD (folder MDstd) trajectories. 

top_docking_poses.zip --> contains the closest to native docking poses for two substrates (ADP and AMP), one inhibitor (AP5), and one catalytically incompetent substrate (GCP) of adelynate kinase.

best_frames_original_EDES.zip --> contains the native-like protein conformations, that is those closer to the conformations of the two holo structures considered for comparison (PDB IDS: 1AKE and 6F7U) and those featuring the geometries closest to each binding site discussed in the manuscript (COACH-D, AP5, ADP, AMP, GCP).