GERBINO dario Cesar
Chameleonic backbone hydrogen bonds in protein binding and as drug targets
CINTIA A. MENÉNDEZ; SEBASTIÁN R. ACCORDINO; DARÍO C. GERBINO; GUSTAVO A. APPIGNANESI
Eur. Phys. J. E
Año: 2015 vol. 107
We carry out a time-averaged contact matrix study to reveal the existence of protein backbone hydrogen bonds (BHBs) whose net persistence in time differs markedly form their corresponding PDBreported state. We term such interactions as ?chameleonic? BHBs, CBHBs, precisely to account for theirtendency to change the structural prescription of the PDB for the opposite bonding propensity in solution.We also find a significant enrichment of protein binding sites in CBHBs, relate them to local water exposure and analyze their behavior as ligand/drug targets. Thus, the dynamic analysis of hydrogen bond propensity might lay the foundations for new tools of interest in protein binding-site prediction and in lead optimization for drug design.