The contribution of metal ions to the functional properties of macromolecular systems they bind to can be largely independent of their global structural properties as it is mainly determined by the local environment of the metal. For example, it has been shown on a qualitative basis that Zinc-finger sites with functionally similar properties can be identified in proteins with somewhat different folds. MetalS2 compares the 3D structures of metal sites in biological macromolecules independent of their overall structure and permits the quantitative and mathematically sound determination of such similarities.
MetalS2 can be used for example to:
- make functional predictions for metal-binding sites in proteins of unknown function on the basis of their similarity to other experimentally characterized sites
- derive information on possible evolutionary developments in proteins of known 3D structure.