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Inspired by the Cu 2+ /histidine residue coordination in Cu-Zn-SOD, in this work, the Gibbs free energy change of the break/reform of coordination bonds in the tetracoordinated structure formed by Cu 2+ and different groups in histidine is calculated, which reveals that in comparison to the Cu catalytic site coordinated with four imidazolyls, the coordination with one amino, one carboxyl and two imidazolyls possesses the lowest overall energy as well as the lowest breaking energy of one of the coordination bonds

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