Data set of competitive and allosteric protein kinase inhibitors confirmed by X-ray crystallography

• Main Authors: Huabin Hu, Oliver Laufkötter, Filip Miljković, Jürgen Bajorath
• Format: Article
• Language: English
• Published: Elsevier 2021-04-01
• Series: Data in Brief
• Subjects: Protein kinase inhibitors; Allosteric mechanism of action; ATP competitive inhibitors; X-ray structures; Target annotations
• Online Access: http://www.sciencedirect.com/science/article/pii/S2352340921001001

A data set was generated comprising currently available competitive and allosteric human protein kinase inhibitors confirmed by X-ray crystallography. This data set has been used to systematically explore structural relationships between these types of inhibitors with different mechanisms of action. A major finding of this study has been that these different inhibitor types frequently displayed structural relationships and essentially represented a structural continuum [1]. Use of the data set is not limited to the inhibitor-centric exploration of structural relationships. The collection of kinase inhibitors with structurally confirmed distinct mechanisms of action can also be used, for example, to aid in structure-based drug design or the search for new allosteric kinase inhibitors.