The Identification of Metal Ion Ligand-Binding Residues by Adding the Reclassified Relative Solvent Accessibility

Many proteins realize their special functions by binding with specific metal ion ligands during a cell's life cycle. The ability to correctly identify metal ion ligand-binding residues is valuable for the human health and the design of molecular drug. Precisely identifying these residues, however, remains challenging work. We have presented an improved computational approach for predicting the binding residues of 10 metal ion ligands (Zn^2+, Cu²⁺, Fe²⁺, Fe³⁺, Co²⁺, Ca²⁺, Mg²⁺, Mn²⁺, Na⁺, and K⁺) by adding reclassified relative solvent accessibility (RSA). The best accuracy of fivefold cross-validation was higher than 77.9%, which was about 16% higher than the previous result on the same dataset. It was found that different reclassification of the RSA information can make different contributions to the identification of specific ligand binding residues. Our study has provided an additional understanding of the effect of the RSA on the identification of metal ion ligand binding residues.