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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,  Δ) 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:

  1. Identify metal-specificity
  2. Infer mis-metalation
  3. Reveal erroneous affinity measurements
  4. Suggest differences between these thermodynamic metal activities and those of the host cell
  5. 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]