Characterizing the pocketome of Mycobacterium tuberculosis and application in rationalizing polypharmacological target selection.

ABSTRACT: Polypharmacology is beginning to emerge as an important concept in the field of drug discovery. However, there are no established approaches to either select appropriate target sets or design polypharmacological drugs. Here, we propose a structural-proteomics approach that utilizes the structural information of the binding sites at a genome-scale obtained through in-house algorithms to characterize the pocketome, yielding a list of ligands that can participate in various biochemical events in the mycobacterial cell. The pocket-type space is seen to be much larger than the sequence or fold-space, suggesting that variations at the site-level contribute significantly to functional repertoire of the organism. All-pair comparisons of binding sites within Mycobacterium tuberculosis (Mtb), pocket

SUBMITTER: Anand P 

PROVIDER: S-EPMC5376175 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature