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How Does Ethene Inactivate Cytochrome P450 En Route to Its Epoxidation? A Density Functional Study
Author(s) -
de Visser Sam P.,
Ogliaro François,
Shaik Sason
Publication year - 2001
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20010803)40:15<2871::aid-anie2871>3.0.co;2-r
Subject(s) - density functional theory , olefin fiber , cytochrome p450 , chemistry , cytochrome , scrambling , stereochemistry , computational chemistry , catalysis , organic chemistry , enzyme , computer science , algorithm
The suicidal complex 4 2 , which inactivates cytochrome P450 during olefin epoxidation, was shown by density functional calculations to be formed from the same high‐spin intermediate ( 4 1 ‐III) that leads to stereochemical scrambling.