First Principles Investigation of Singly-reduced Cytochrome
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- We describe the application of novel ab initio
quantum mechanical methods to the states in the catalytic
cycle of cytochrome P450 following the first reduction step.
- We find a good correlation between the calculated energy
of reduction and the experimentally determined redox potential for a
range of substrate- and substrate analogue-bound systems.
- On reduction of the haem system the ground state of the Fe is
found to remain Fe3+. On binding of a CO molecule the Fe is found to
adopt a low-spin Fe2+ state, in agreement with experiment. However,
on binding of an O2 molecule our calculations indicate that the
system adopts a ferric superoxide ground state, in which the Fe is in a
low-spin Fe3+ state.
Matthew Segall (email@example.com)
Last modified: Tue Apr 6 14:08:43 1999