Metalation calculator: predict metal occupancies in vivo
The metal occupancy of cytosolic metal-binding proteins is predicted from the thermodynamic activities of metals in a cell.
These activities (as standard free-energies, ΔG°) have been determined in a bacterial cell (Osman et al. (2019) Nat. Chem. Bio. 15: 241–249).
The calculator is based on Young et al (2021) Nature Communications 1195
The resulting predictions can:
- Identify metal-specificity
- Infer mis-metalation
- Reveal erroneous affinity measurements
- Suggest differences between these thermodynamic metal activities and those of the host cell
- Indicate where additional mechanisms (such as molecular interactions) must assist metalation
You can access the beta-versions of a metalation calculator here
For more information and to learn about assumptions and constraints of the calculator contact [email protected]