We filtered the dataset for human kinases with a resolution ≤ 3 Å and a KLIFS quality score ≥ 6. The KLIFS quality score ranges from 0 (bad) to 10 (flawless) and describes the quality of the structural alignment and resolution regarding missing residues and atoms. In addition, we excluded structures with more than three pocket mutations or with more than eight missing pocket residues. In order to reduce computational costs, we selected the best structure per kinase in each PDB entry (kinase-PDB pair); the best structure per kinase-PDB pair is defined as the structure with the least missing pocket residues, the least missing pocket atoms, the lowest alternate model identifier, and the lowest chain identifier (in that order). Structures were excluded if they are flagged as problematic structures in KLIFS and if they could not be encoded as KiSSim fingerprint. We produced three final datasets of structures for KiSSim fingerprint generation and all-against-all comparison: structures in any DFG conformation, DFG-in conformation only, and DFG-out conformation only. Table lists the number of structures remaining after each filtering step.