Towards a comprehensive view of the pocketome universe-biological implications and algorithmic challenges.

ABSTRACT: With the availability of reliably predicted 3D-structures for essentially all known proteins, characterizing the entirety of compound-binding sites (binding pockets on proteins) has become a possibility. The aim of this study was to identify and analyze all compound-binding sites, i.e., the pocketomes, of eleven species from different kingdoms of life to discern evolutionary trends as well as to arrive at a global cross-species view of the pocketome universe. Computational binding site prediction was performed on all protein structures in each species as available from the AlphaFold database. The resulting set of potential binding sites was inspected for overlaps with known pockets and annotated with regard to the protein domains in which they are located. 2D-projection plots of all pocket

SUBMITTER: Zillmer H 

PROVIDER: S-EPMC12324681 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature