Structural- and cheminformatics of protein kinases

The diversity of structural forms of a single enzyme complicates the understanding of structure-function relationships (left image: green tubes depict the activation loops of the protein kinase Met; upper right image: different activation loop forms have different inhibitor binding cavities). Protein kinases have active and inactive forms, and multivariate statistical methods assist classification (lower right image: PLS or "Projection onto Latent Spaces" analysis of activation structural parameters highlighted for three lung cancer target protein kinases.

Principal Component Analysis of inhibitor-kinase profiling data identifies protein kinase similarities, and highlights especially the unusual nature of the lung cancer target EGFR.