Influence of the conserved active site residues of histidyl tRNA synthetase on the mechanism of aminoacylation reaction

► A QM/MM study of the aminoacylation reaction in three species is carried out. ► The reaction is observed to follow a common reaction pathway for the three species. ► Conserved structural patterns are noted in aminoacylation reaction. ► The mechanism is dependent on conserved active site residues in close proximity of the reactants.