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  • Title: Quantum chemical interpretation of the spectral properties of the CO and O2 complexes of hemoglobin and cytochrome P-450.
    Author: Jung C, Friedrich J, Ristau O.
    Journal: Acta Biol Med Ger; 1979; 38(2-3):363-77. PubMed ID: 517008.
    Abstract:
    The electronic transitions of CO and O2 complexes of hemoglobin and cytochrome P-450 were calculated using a PPP method extended for metal complexes. The calculations show that the unusual spectral properties of cytochrome P-450 are very sensitive to the iron-sulfur bond distance. It is suggested from these calculations that for the conversion of cytochrome P-450 to cytochrome P-420 an increase of the iron-sulfur bond distance of only about 0.2 A is sufficient. The anomalous Soret band of the CO complex as well as the normal Soret band of the O2 complex of cytochrome P-450 are explicable assuming a mercaptide sulfur as fifth ligand.
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