Mechanism of nitrile reduction at [T.sub.2]Cu centers: Electronic structure calculations of catalysis by copper nitrile reductase and by synthetic model compounds

Article Abstract:

The mechanism of nitrite reduction at the Cu(II) center of both copper nitrite reductase and a number of corresponding synthetic models are examined by using both QM/MM and cluster calculations employing density functional theory methods. The protonation of the Cu(I) species has led to N-O bond breakage in both synthetic and enzyme models and an electron transfer from the Cu(I) center to the N-[O.sup.+] ligand, resulting in loss of NO and regeneration of the resting state of the enzyme having a bound water molecule.

Quantum theory, Quantum mechanics, Mechanical properties

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Acidity of Cu-bound haitidine in the binuclear center of cytochrome c oxidase

Article Abstract:

A study on the deprotonation of Cu(sub B)-bound imidazole ring of a histidine (H292 in mammalian CcO) as a key element in proton pumping mechanism using the density functional theory in combination with continuum electrostatics is conducted. The results are consistent with the proposed role of the Cu-bond histidine as a key element in the pumping mechanism.

Science & research, Research, Cytochrome c

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Reply to "comment on acidity of a Cu-bound histidine in the binuclear center of cytochrome c oxidase"

Article Abstract:

The approach used for probing the acidity of a Cu-bound histidine in the binuclear center of cytochrome c oxidase (CcO) is clarified. It is clarified that the use of a relative scheme is not rigorously valid unless the reference p[K.sub.a] is determined in the same environment as the one in which the reaction of interest takes place.

Histidine, Copper compounds, Cytochrome oxidase

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