CASBench: a benchmarking set of proteins with catalytic and allosteric sites annotated in their structures

CASBench

A benchmarking set of proteins
with catalytic and allosteric sites annotated in their structures

CASBench is a set of 91 proteins which have both catalytic and allosteric sites in their structures annotated according to the experimental data

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Publication: Zlobin A.S., Suplatov D.A., Kopylov K.E., Švedas V.K. (2019) CASBench: a benchmarking set of proteins with catalytic and allosteric sites annotated in their structures. Acta Naturae, 11, 1(40), 74–80. [Download from the publisher]

The CASBench set describes 91 enzymes which have both catalytic and allosteric sites annotated in their structures according to the experimental data from ASD, CSA, and PDB databases. For most entries crystallographic complexes with ligands in the annotated binding sites are available. The obtained collection can be used to evaluate the existing methods and further develop/train more efficient algorithms to search for new catalytic and regulatory sites in protein structures, as well as to study the mechanisms of allosteric communication between topologically independent centers on a large sample of particular enzyme families. Analysis of the common and distinctive features of the structural organization of functional (catalytic) and allosteric sites, the evolution of their amino acid sequences in protein families, and allosteric communication pathways, will help to develop universal and effective computational strategies for creating new drugs and designing more efficient biocatalysts.