Mapping the 3D structures of small molecule binding sites

ABSTRACT:

Background

Analysis of the 3D structures of protein–ligand binding sites can provide valuable insights for drug discovery. Binding site comparison (BSC) studies can be employed to elucidate the function of orphan proteins or to predict the potential for polypharmacology. Many previous binding site analyses only consider binding sites surrounding an experimentally observed bound ligand.

Results

To encompass potential protein–ligand binding sites that do not have ligands known to bind, we have incorporated fpocket cavity detection software and assessed the impact of this inclusion on BSC performance. Using fpocket, we generated a database of ligand-independent potential binding sites and applied the BSC tool, SiteHopper, to analyze similarity relationships between protein b

SUBMITTER: Meyers J 

PROVIDER: S-EPMC5395517 | biostudies-literature | 2016 Jan

REPOSITORIES: biostudies-literature