Influence of Residue Charge on Peptide Structure and Metal Ion Binding in EF-Hand Motifs

Lanthanides (Ln3+) are of significant importance given their crucial role in modern technology and medicine. However, the process of extracting, isolating, and purifying these elements is prone to challenges. Lanmodulin (LanM), a novel Ln3+-binding protein is capable of selective Ln3+ binding through its EF-hand motifs.1-2 This selectivity is largely attributed to acidic residues in the EF-hand loop. Herein, we present molecular insights into the effect of varying negative charges in a prototypical EF-hand motif on its binding affinity to La³⁺, where the obtained insights could be helpful for future molecular designs of various purposes.