C–halogen…π interactions in proteins: a database study

Abstract

A Protein Data Bank (PDB) study was undertaken to investigate the role of C–X…π interactions (X=F, Cl, Br, I) in protein structures. From this analysis, it is evident that the propensity for the formation of C–X…π interactions is higher in case of fluorine than in other halogens. These results compare well with the recently reported C–X…π interactions in small molecules and depict the orientational dependence of these interactions.