A predictive pattern of computed barriers for C-H hydroxylation by compound I of cytochrome P450

Sam P. De Visser; Devesh Kumar; Shimrit Cohen; Ronen Shacham; Sason Shaik

doi:10.1021/ja048528h

A predictive pattern of computed barriers for C-H hydroxylation by compound I of cytochrome P450

Sam P. De Visser, Devesh Kumar, Shimrit Cohen, Ronen Shacham, Sason Shaik^*

^*Corresponding author for this work

Institute of Chemistry

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

221 Scopus citations

Abstract

The communication presents DFT calculations of 10 different C-H hydroxylation barriers by the active species of the enzyme cytochrome P450. The work demonstrates the existence of an excellent barrier-bond energy correlation. The so-obtained equation of the straight line is demonstrated to be useful for predicting barriers of related C-H activation processes, as well as for assessing barrier heights within the protein environment. This facility is demonstrated be estimating the barrier of camphor hydroxylation by P450_cam.

Original language	English
Pages (from-to)	8362-8363
Number of pages	2
Journal	Journal of the American Chemical Society
Volume	126
Issue number	27
DOIs	https://doi.org/10.1021/ja048528h
State	Published - 14 Jul 2004

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10.1021/ja048528h

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abstract = "The communication presents DFT calculations of 10 different C-H hydroxylation barriers by the active species of the enzyme cytochrome P450. The work demonstrates the existence of an excellent barrier-bond energy correlation. The so-obtained equation of the straight line is demonstrated to be useful for predicting barriers of related C-H activation processes, as well as for assessing barrier heights within the protein environment. This facility is demonstrated be estimating the barrier of camphor hydroxylation by P450cam.",

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AU - De Visser, Sam P.

AU - Kumar, Devesh

AU - Cohen, Shimrit

AU - Shacham, Ronen

AU - Shaik, Sason

PY - 2004/7/14

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N2 - The communication presents DFT calculations of 10 different C-H hydroxylation barriers by the active species of the enzyme cytochrome P450. The work demonstrates the existence of an excellent barrier-bond energy correlation. The so-obtained equation of the straight line is demonstrated to be useful for predicting barriers of related C-H activation processes, as well as for assessing barrier heights within the protein environment. This facility is demonstrated be estimating the barrier of camphor hydroxylation by P450cam.

AB - The communication presents DFT calculations of 10 different C-H hydroxylation barriers by the active species of the enzyme cytochrome P450. The work demonstrates the existence of an excellent barrier-bond energy correlation. The so-obtained equation of the straight line is demonstrated to be useful for predicting barriers of related C-H activation processes, as well as for assessing barrier heights within the protein environment. This facility is demonstrated be estimating the barrier of camphor hydroxylation by P450cam.

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A predictive pattern of computed barriers for C-H hydroxylation by compound I of cytochrome P450

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