Protein - Small Molecule Interactions in the Kinase Family

Canonical Protein - Small Molecule Interactions in the Kinase Family 

Clustering of Kinase Inhibitors Based on Interaction Fingerprints 

The first cluster consists of p38 in complex with pyridinylimidazole inhibitors. The second cluster consists mostly of human CDK2 in complex with different compounds with diverse chemical properties. The third cluster, which does not have a clear-cut boundary, is comprised of different kinases in complex with ATP or ATP analog inhibitors denoted ATPg (GTP, AMPPNP, AMPPCP, AMP, ADP, etc.). Besides these three major clusters, about one-third of the structures are either singletons or form tiny clusters. Interestingly, the three major clusters 

0 Gly-rich Lp ATP hydrophobic contact with adenine, ribose, phosphate 

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