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

ABSTRACT: 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.

SUBMITTER: Hu H

PROVIDER: S-EPMC7873384 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature

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

Hu Huabin H Laufkötter Oliver O Miljković Filip F Bajorath Jürgen J

Data in brief 20210130

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 i ...[more]

PMID: 33604432

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