How does ethene inactivate cytochrome P450 en route to its epoxidation? A density functional study

Sam P. De Visser; François Ogliaro; Sason Shaik

doi:10.1002/1521-3773(20010803)40:15<2871::AID-ANIE2871>3.0.CO;2-R

How does ethene inactivate cytochrome P450 en route to its epoxidation? A density functional study

Sam P. De Visser
, François Ogliaro
, Sason Shaik^*

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

90 Scopus citations

Abstract

The suicidal complex ⁴2, which inactivates cytochrome P450 during olefin epoxidation, was shown by density functional calculations to be formed from the same high-spin intermediate (⁴1-III) that leads to stereochemical scrambling.

Original language	English
Pages (from-to)	2871-2874
Number of pages	4
Journal	Angewandte Chemie - International Edition
Volume	40
Issue number	15
DOIs	https://doi.org/10.1002/1521-3773(20010803)40:15<2871::AID-ANIE2871>3.0.CO;2-R
State	Published - 3 Aug 2001

Keywords

Cytochromes
Density functional calculations
Electronic structure
Enzymes

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10.1002/1521-3773(20010803)40:15<2871::AID-ANIE2871>3.0.CO;2-R

Cite this

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title = "How does ethene inactivate cytochrome P450 en route to its epoxidation? A density functional study",

abstract = "The suicidal complex 42, which inactivates cytochrome P450 during olefin epoxidation, was shown by density functional calculations to be formed from the same high-spin intermediate (41-III) that leads to stereochemical scrambling.",

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author = "\{De Visser\}, \{Sam P.\} and Fran{\c c}ois Ogliaro and Sason Shaik",

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AU - Shaik, Sason

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N2 - The suicidal complex 42, which inactivates cytochrome P450 during olefin epoxidation, was shown by density functional calculations to be formed from the same high-spin intermediate (41-III) that leads to stereochemical scrambling.

AB - The suicidal complex 42, which inactivates cytochrome P450 during olefin epoxidation, was shown by density functional calculations to be formed from the same high-spin intermediate (41-III) that leads to stereochemical scrambling.

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KW - Density functional calculations

KW - Electronic structure

KW - Enzymes

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How does ethene inactivate cytochrome P450 en route to its epoxidation? A density functional study

Abstract

Keywords

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