Abstract
Changes of two orders of magnitude or more in the epoxidation to hydroxylation ratio of propene by the iron-oxo species 1, the primary active species of cytochrome P450 (see scheme) occur when the molecular species is subject to NH ··· S hydrogen bonding and electronic polarization as in the protein pocket.
Original language | English |
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Pages (from-to) | 1947-1951 |
Number of pages | 4 |
Journal | Angewandte Chemie - International Edition |
Volume | 41 |
Issue number | 11 |
DOIs | |
Publication status | Published - 3 Jun 2002 |
Keywords
- Density functional calculations
- Enzyme catalysis
- Epoxidation
- Hydroxylation
- Solvent effects