IRAA: A statistical tool for investigating a protein-protein interaction interface from multiple structures.

ABSTRACT: Understanding protein-protein interactions (PPIs) is fundamental to infer how different molecular systems work. A major component to model molecular recognition is the buried surface area (BSA), that is, the area that becomes inaccessible to solvent upon complex formation. To date, many attempts tried to connect BSA to molecular recognition principles, and in particular, to the underlying binding affinity. However, the most popular approach to calculate BSA is to use a single (or in some cases few) bound structures, consequently neglecting a wealth of structural information of the interacting proteins derived from ensembles corresponding to their unbound and bound states. Moreover, the most popular method inherently assumes the component proteins to bind as rigid entities. To address the a

SUBMITTER: Belapure J 

PROVIDER: S-EPMC9793972 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature