001-structural-changes

Our molecular dynamics simulations suggest that roGFP2 undergoes a local conformational change (i.e., induced fit) upon Cu⁺ binding. Binding then shifts and stabilizes alternative conformations of key residues near the deprotonated hydroxyl on the chromophore.

Conformational change

When Cu⁺ binds to reduced CYS147 and CYS204, the backbone carbonyl oxygen of THR203 is stabilized through favorable electrostatic interactions with Cu⁺.

Figure 1

Binding of Cu⁺ shifts the distance minima by -0.41 Å and reduces the energy by -1.92 kcal/mol.