Physicochemical characteristics of structurally determined metabolite-protein and drug-protein binding events with respect to binding specificity.

ABSTRACT: To better understand and ultimately predict both the metabolic activities as well as the signaling functions of metabolites, a detailed understanding of the physical interactions of metabolites with proteins is highly desirable. Focusing in particular on protein binding specificity vs. promiscuity, we performed a comprehensive analysis of the physicochemical properties of compound-protein binding events as reported in the Protein Data Bank (PDB). We compared the molecular and structural characteristics obtained for metabolites to those of the well-studied interactions of drug compounds with proteins. Promiscuously binding metabolites and drugs are characterized by low molecular weight and high structural flexibility. Unlike reported for drug compounds, low rather than high hydrophobicity a

SUBMITTER: Korkuc P 

PROVIDER: S-EPMC4569973 | biostudies-literature | 2015

REPOSITORIES: biostudies-literature