AlloBench: A Data Set Pipeline for the Development and Benchmarking of Allosteric Site Prediction Tools.

ABSTRACT: Allostery refers to the activity regulation of biological macromolecules originating from the binding of an effector molecule at the allosteric site that is distant from the active site. The few existing allosteric data sets have not been updated with recent discoveries of allosteric proteins and are challenging to use for data-intensive tasks. Instead of providing another data set bound to become outdated, we present the AlloBench pipeline to create high-quality data sets of biomolecules with allosteric and active site information suitable for computational and data-driven studies of protein allostery. The pipeline produces a data set of 2141 allosteric sites from 2034 protein structures with 418 unique protein chains by integrating information from AlloSteric Database, UniProt, Mechanism

SUBMITTER: Maity D 

PROVIDER: S-EPMC12059942 | biostudies-literature | 2025 May

REPOSITORIES: biostudies-literature