KinActive: data

KinActive: datasets The datasets related to protein kinases (PKs) prepared using the KinActive tool. Namely: lXt-PK: A lXtractor data collection of protein kinase sequences and structures. Default variables achored to a PF00069 sequence profile numbering calculated for lXt-PK domain sequences and structures: default_str_vs: A default set of structure variables describing PK domains: distances, SASA, and angles. default_can_seq_vs: A default set of ProteinFingerPrint (PFP) variables calculated for canonical sequences for each domain within the lXt-PK. default_str_seq_vs: The same as above but calculated for PDB sequences. default_lig_vs: Variable set describing how each PK domain structure relates to its connected ligands. sp_variables: PFP variables required to run sequence-based models calculated for extracted SwissProt PK domains. sp_predictions: ML predictions for PK-domain-containing SwissProt sequences. The predictions are propensities towards DFG-in or DFG-out conformations. pdb_predictions: ML-based annotations of the active/inactive and DFG conformations for each domain structure in lXt-PK.