High Impact: The Role of Promiscuous Binding Sites in Polypharmacology.

ABSTRACT: The literature focuses on drug promiscuity, which is a drug's ability to bind to several targets, because it plays an essential role in polypharmacology. However, little work has been completed regarding binding site promiscuity, even though its properties are now recognized among the key factors that impact drug promiscuity. Here, we quantified and characterized the promiscuity of druggable binding sites from protein-ligand complexes in the high quality Mother Of All Databases while using statistical methods. Most of the sites (80%) exhibited promiscuity, irrespective of the protein class. Nearly half were highly promiscuous and able to interact with various types of ligands. The corresponding pockets were rather large and hydrophobic, with high sulfur atom and aliphatic residue frequenci

SUBMITTER: Cerisier N 

PROVIDER: S-EPMC6680532 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature