This is a Beta version of a metalation calculator. The final version of this calculator, along with conditional calculators, is available at the E3B Metals in Biology site.

If you spot any issues with the calculator, please log an issue in GitHub or contact: metals.bbsrcnibb@durham.ac.uk.

Metalation Calculator

Predict metal occupancies in vivo

To predict the metalation state of a protein or other biomolecule, fill in values in the table for as many determined metal affinities (and availabilities if known) as possible. Where affinities are unknown, use the toggle buttons to exclude that metal.

Oval Picture of Flasks

Idealised Salmonella

(Default Settings for Metal Availability)

Metal Affinity (M) Metal affinities of molecule (M) (dissociation constants, KD) ∆G (kJ mol-1) ∆G for complexation with the molecule (kJ mol-1) Metal Availability (M) Buffered available metal concentration (M) Available ∆G (kJ mol-1) Buffered available free energy of metal (kJ mol-1) Occupancy Molecule occupancy with metal under these availabilities
Total Metalation

The calculator is based on Nature Communications 12 1195- (2021). Supported by grant BB/V006002/1 from the Biotechnology and Biological Sciences Research Council. Background considerations and underlying assumptions