Study on Aluminum Metalloenzymes by ab initio Method and ABEEMσπ Model

By applying the atom-bond electronegativity equalizationσπmodel(ABEEMσπmodel),a large number of quantum chemistry calculations were performed to determine the ABEEMσπparameters of aluminum metalloenzymes.Then these parameters were employed to study the charge distributions and Fukui function of aluminum metalloenzymes.Calculated results obtained by ABEEMσπmodel are in good agreement with those by the ab initio method and experimental conclusions.Further analysis of the charge distributions between 1L3R and 1L3R-serine indicates that Al 3+ is the active center of 1L3R,and serine would reduce the activity of 1L3R according to Fukui function.In addition,comparing the generalized Fukui function of Al 3+in 1L3R with that in 1L3R-serine,generalized Fukui function is proved to be appropriate in this system,and ABEEMσπmodel is feasible to predict the inhibitors of aluminum metalloenzymes.