An ab initio approach to the understanding of cytochrome P450-ligand interactions

Xenobiotica

Volumn 28, Issue 1, 1998, Pages 15-19

  Segall, M D ^a   Payne, M C ^a   Ellis, S W ^b   Tucker, G T ^b   Boyes, R N ^c  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY OF SHEFFIELD   (United Kingdom)

^c ML Laboratories Plc ^*  (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CYSTEINE; CYTOCHROME P450; FERRIC ION;

ARTICLE; CHEMICAL BINDING; CONTROLLED STUDY; LIGAND BINDING; MOLECULAR MODEL; MOLECULE; NONHUMAN; QUANTUM MECHANICS;

EID: 0031965231     PISSN: 00498254     EISSN: None     Source Type: Journal    
DOI: 10.1080/004982598239713     Document Type: Article

References (23)

1. CHANGE, Y. T., STIFFELMAN, O. B. and LOEW, G. H., 1996, Computer modeling of 3d structures of cytochrome P450s. Biochimie, 78, 771-779.
2. CLARKE, L. J., STICH, I. and PAYNE, M. C., 1992, Large scale ab initio total energy calculations on parallel computers. Comput. Phys. Commun., 72, 14-28.
3. DEVITA, A., GALLI, G., CANNING, A. and CAR, R., 1996, A microscopic model for surface-induced diamond-to-graphite transitions. Nature, 379, 523-526.
4. 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.
5. GROVES, J. and WATANABE, Y., 1988, Reactive iron porphyrin derivatives related to the catalytic cycles of cytochrome-P-450 and peroxidase-studies of the mechanism of oxygen activation. Journal of the American Chemical Society, 110, 8433-8452.
6. HAMMER, B. and NORSKOV, J. K., 1995, Why gold is the noblest of all the metals. Nature, 376, 238-240.
7. HARRIS, D. and LOEW, G., 1995, Prediction of regiospecific hydroxylation of camphor analogs by cytochrome P450(cam). Journal of the American Chemical Society, 117, 2738-2746.
8. HONENBERG, P. and KOHN, W., 1964, Inhomogeneous electron gas. Physical Review, 136, 864B-871B.
9. JONES, J. P., 1996. Predicting rates of cytochrome-P450-mediated bioactivation. In Designing Safer Chemicals : Green Chemistry for Pollution Prevention, edited by H. C. DeVito and R. L. Garrett (Washington: American Chemical Society), pp. 116-137.
10. KOBAYASHI, K., AMANO, M., KANBARA, Y. and HAYASHI, K., 1987, One-electron reduction of the oxyform of 2,4-diacetyldeuterocytochrome P-450cam. Journal of Biological Chemistry, 262, 5445-5447.
11. KOHN, W. and SHAM, L. J., 1965, Self-consistent equations including exchange and correlation effects. Physical Review, 140, 1133A-1138A.
12. 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.
13. MAKOV, G. and PAYNE, M. C., 1995, Periodic boundary conditions in ab initio calculations. Physical Review B, 51, 4014-4022.
14. ORTIZ DE MONTELLANO, P. R., 1996, Cytochrome P450 : Structure, Mechanism and Biochemistry, 2nd edn (New York: Plenum).
15. PERDEW, J. P., 1991, in Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Berlin: Akademie).
16. POULOS, T. and RAAG, R., 1992, Cytochrome P450cam: crystallography, oxygen activation, and electron transfer. FASEB Journal, 6, 676-679.
17. POULOS, T. L., FINZEL, B. C. and HOWARD, A. J., 1986, Crystal structure of substrate-free pseudomonas pudita cytochrome P450. Biochemistry, 25, 5314-5322.
18. 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.
19. cam. Biochemistry, 28, 917-922.
20. cam complexed with camphane, thiocamphor and adamantane : factors controlling P450 substrate hydroxylation. Biochemistry, 30, 2674-2684.
21. SANCHEZ-PORTAL, D., ARTACHO, E. and SOLER, J. M., 1995, Projection of plane-wave calculations into atomic orbitals. Solid State Communications, 95, 685-690.
22. 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.
23. SHAH, R., GALE, J. D., PAYNE, M. C. and LEE, M., 1996, Understanding the catalytic behaviour of zeolites: a first-principles study of the adsorption of methanol. Science, 271, 1395-1397.