Structural and computational insights into the versatility of cadmium binding to proteins

Cadmium is a highly toxic group XII metal, similar to zinc and mercury. Unlike zinc, which is one of the most common metal cofactors in biology, cadmium is highly toxic. Many Zn(2+)-binding proteins can bind Cd(2+)-ions without significantly affecting their structures. Here, the protein data bank is analysed with regard to protein-cadmium interactions, which shows that cadmium can bind to a variety of ion binding sites in proteins. Statistical analysis of Cd(2+)-side chain interactions is compared with a similar analysis of other ions. This analysis reveals that with regard to amino acid side-chain preference, Cd(2+) is more similar to Mn(2+) than to Zn(2+) or Hg(2+). Finally, the interaction energies of three native metal binding proteins are calculated where Cd(2+) binds instead of Zn(2+), Ca(2+) or Cu(2+). The interaction energies are decomposed into individual components whose contributions are discussed.