Resulting files from Pocketron analysis for: Molecular Dynamics and Machine Learning Give Insights on the Flexibility/Activity Relationships in Tyrosine Kinome

Resulting files from the pocket analysis for each of the 43 simulated Tyrosine Kinases. The MD trajectories were analyzed through the Pocketron algorithm, implemented in BiKi Life Sciences suite. To run the analysis, the default Pocketron values for small and big probes were used, respectively 1.4 and 3.0 Å, together with a trajectory stride of 10 for frame skipping and 4 water molecules as minimum pocket volume. The deposited files can be used to visualize (via VMD) the resulting set of pockets and to plot each pocket volume and accessible surface as a function of simulation time. A reference PDB file for each Tyrosine Kinase is also provided together with the list of the atom numbers forming each pocket. The splitMatrix and mergeMatrix files report the probability of a splitting or merging event between pockets to occurr. The 43 Tyrosine Kinases of the study, in their active or/and inactive form, have been associated to the relative PDB id. Please, read the README_Tyrosine Kinome Pocketron analysis_20230712.txt file for further information on the files.