Publication Cover
Xenobiotica
the fate of foreign compounds in biological systems
Volume 29, 1999 - Issue 6
16
Views
10
CrossRef citations to date
0
Altmetric
Research Article

First principles investigation of singly reduced cytochrome P450

, , , &
Pages 561-571 | Published online: 22 Sep 2008

References

  • ARCHAKOV, A. I. and BUCHMANOVA, G. I., 1990, Cytochrome P-450 and Active Oxygen (London: Taylor & Francis).
  • BERGARD, E., DEBEY, P. and Bouzou, P., 1977, Sub-zero temperature studies of microsomal cytochrome P-450: interaction of Fe* with oxygen. FEBS Letters, 75, 52–54.
  • DA SILVA, J. J. R. F. and WILLIAMS, R. J. P., 1991, The Biological Chemistry of the Elements (Oxford: Clarendon).
  • DE GROOT, M. J., HAVENITH, R. W. A., VINKERS, H. M., ZWAANS, R., VERMEULEN, N. P. E. and VAN LENTHE, J. H., 1998, Ab initio calculations on iron-porphyrin model systems for intermediates in the oxidative cycle of cytochrome P450s. Journal of Computer-Aided Molecular Design, 12, 183–193.
  • FISHER, M. and SLIGAR, S., 1985, Control of heme protein redox potential and reduction rate: linear free energy relation between potential and ferric spin state equilibrium. Journal of the American Chemical Society, 107, 5018–5019.
  • GUENGERICH, F., BALLOU, D. P. and COON, M. J., 1976, Spectral intermediates in the reaction of oxygen with purified microsomal cytochrome P-450. Biochemical and Biophysical Research Communi-cations, 70, 951–956.
  • HARRIS, D., LOEW, G. and WASKEL L., 1998, Structure and spectra of ferrous dioxygen and reduced ferrous dioxygen model cytochrome P450. Journal of American Chemical Society, 120,4308-4318. KOHN, W. and SHAM, L. J., 1965, Self-consistent equations including exchange and correlation effects. Physics Reviews, 140, 1133A–1138A.
  • LEWIS, D. F. V., 1996, Cytochromes P450: Structure, Function and Mechanism (London: Taylor & Francis).
  • LIN, J. S., QTEISH, A., PAYNE, M. C. and HEINE, V., 1993, Optimised and transferable non-local separable pseudopotentials. Physical Review B, 47, 4174–4180.
  • LOEW, G. H. and ROHIVIER, M. M., 1980, Electronic spectrum of model oxy, carboxy P450, and carboxy heme complexes. Journal of the American Chemical Society, 102, 3655–3657.
  • LOUIE, S. G., FROYEN, S. and COHEN, M. L., 1982, Nonlinear ionic pseudopotentials in spin-density-functional calculations. Physical Review B, 26, 1738–1742.
  • MAKOV, G. and PAYNE, M. C., 1995, Periodic boundary conditions in ab initio calculations. Physical Review B, 51, 4014–4022.
  • MULLIKEN, R. S., 1955, Electronic population analysis on LCAO-MO molecular wave functions i. Journal of Chemical Physics, 23, 1833–1840.
  • ORTIZ DE MONTELLANO, P. R., 1996, Cytochrome P450: Structure, Mechanism and Biochemistry, 2nd edn (New York: Plenum).
  • OZAKI J., KITAGAWA, T., KYOGOKU, Y., SHIMADA, H., IizuKA, T. and ISHIMURA, Y., 1976, An anomaly in the resonance Raman spectra of cytochrome P-450cam in the ferrous high spin state. Journal of Biochemistry, 80, 1447–1451.
  • PERDEW, J. P., 1991, in P. Ziesche and H. Eschrig (eds), Electronic Structure of Solids (Berlin: Akademie). PouLos, T. and RAAG, R., 1992, Cytochrome P450cam: crystallography, oxygen activation, and electron transfer. FASEB Journal, 6, 676–679.
  • POULOS, T. L., FINZEL, B. C. and HOWARD, A. J., 1986, Crystal structure of substrate-free pseudomonas pudita cytochrome P450. Biochemistry, 25, 5314–5322.
  • POULOS, T. L., FINZEL, B. C. and HOWARD, A. J., 1987, High-resolution crystal structure of cytochrome P450car, . Journal of Molecular Biology, 195, 687–700.
  • RAAG, R., MARTINIS, S. A., SLIGAR, S. G. and PouLos, T. L., 1991, Crystal structure of the cytochrome P-450cam active site mutant THR252ALA. Biochemistry, 33, 11420–11429.
  • RAAG, R. and POULOS, T. L., 1989, Crystal structure of the carbon-monoxide-substrate-cytochrome P450car, . Biochemistry, 28, 7586–7592.
  • RAAG, R. and POULOS, T. L., 1991, Crystal structures of cytochrome P450car, complexed with camphane, thiocamphor and adamantane: factors controlling P450 substrate hydroxylation. Biochemistry, 30, 2674–2684.
  • SCHARROCK, M., DEBRUNNER, P. G., SCHULZ, C., LIPSCOMB, J. D., MARSHALL, J. and GUNSALUS I. C., 1976, Cytochrome P450 and its complexes. Mossbauer parameters of the heme iron. Biochimica et Biophyska Acta, 420, 8–26.
  • SEGALL, M. D., PAYNE, M. C., ELLIS, S. W., TUCKER, G. T. and BOYES, R., 1998a, An ab initio approach to the understanding of cytochrome P450—ligand interactions. Xenobiotka, 28, 15–20.
  • SEGALL, M. D., PAYNE, M. C., ELLIS, S. W., TUCKER, G. T. and BOYES, R. N., 1998b, First principles calculation of the activity of cytochrome P450. Physical Reviews E, 57, 4618–4621.
  • SEGALL, M. D., PICKARD, C. J., SHAH, R. and PAYNE, M. C., 1996, Population analysis in plane wave electronic structure calculations. Molecular Physics, 89, 571–577.
  • SLIGAR, S. G., 1976, Coupling of spin, substrate and redox equilibria in cytochrome p450. Biochemistry, 15, 5399–406.
  • TOVROG, B. S., KITKI, D. J. and DRAGO, R. S., 1976, Nature of bound O in a series of cobalt dioxygen adducts. Journal of the American Chemical Society, 98, 5144–5152.
  • WHITE, R. E., MCCARTHY, M. B., EGEBERG, K. D. and SLIGAR, S. G., 1984, Regioselectivity in the cytochromes P-450. Archives in Biochemistry and Biophysics, 228, 493–502.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.