Ligand-binding pockets in RNA and where to find them.

ABSTRACT: RNAs are critical regulators of gene expression, and their functions are often mediated by complex secondary and tertiary structures. Structured regions in RNA can selectively interact with small molecules-via well-defined ligand-binding pockets-to modulate the regulatory repertoire of an RNA. The broad potential to modulate biological function intentionally via RNA-ligand interactions remains unrealized, however, due to challenges in identifying compact RNA motifs with the ability to bind ligands with good physicochemical properties (often termed drug-like). Here, we devise fpocketR, a computational strategy that accurately detects pockets capable of binding drug-like ligands in RNA structures. Remarkably few, roughly 50, of such pockets have ever been visualized. We experimentally

SUBMITTER: Veenbaas SD 

PROVIDER: S-EPMC12054788 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature