STAAR: Statistical analysis of aromatic rings

Abstract

The statistical analysis of aromatic rings program allows for an automated search for anion-π interactions between phenylalanine residues and carboxylic acid moieties of neighboring aspartic acid or glutamic acid residues in protein data bank (PDB) structures. The program is written in C++ and is available both as a standalone code and through a web implementation that allows users to upload and analyze biomolecular structures in PDB format. The program outputs lists of Phe/Glu or Phe/Asp pairs involved in potential anion-π interactions, together with geometrical (distance and angle between the Phe's center of mass and Glu or Asp's center of charge) and energetic (quantum mechanical Kitaura-Morokuma interaction energy between the residues) descriptions of each anion-π interaction. Application of the program on the latest content of the PDB shows that anion-π interactions are present in thousands of protein structures and can possess strong energies, as low as -8.72 kcal/mol.