A predictive pattern of computed barriers for C-h hydroxylation by compound I of cytochrome p450

Journal of the American Chemical Society
Sam P de VisserSason Shaik

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.

References

Jun 21, 2001·Chemical Research in Toxicology·F P Guengerich
Jan 19, 2002·The Journal of Biological Chemistry·David G KellnerStephen G Sligar
Aug 28, 2002·Natural Product Reports·Paul R Ortiz de Montellano, James J De Voss
Mar 26, 2003·Proceedings of the National Academy of Sciences of the United States of America·John T Groves
Jun 12, 2003·Journal of the American Chemical Society·Sam P de Visser, Sason Shaik
Sep 4, 2003·Chemistry : a European Journal·Arianna BassanPer E M Siegbahn
Oct 9, 2003·Journal of the American Chemical Society·Rui Zhang, Martin Newcomb
Jan 15, 2004·Journal of the American Chemical Society·József KaizerLawrence Que
Mar 1, 1999·Angewandte Chemie·Sason Shaik, Avital Shurki

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Citations

Sep 23, 2009·Chemical Reviews·Paul R Ortiz de Montellano
Mar 12, 2009·Journal of the American Chemical Society·Elizabeth A MaderJames M Mayer
Jan 14, 2012·The Journal of Physical Chemistry. a·Xiao-Li SunChia-Chung Sun
Mar 12, 2009·Chemical Communications : Chem Comm·Soo Jeong KimSam P de Visser
Jun 25, 2010·Physical Chemistry Chemical Physics : PCCP·Sason Shaik
Jan 19, 2012·Physical Chemistry Chemical Physics : PCCP·Reza LatifiSam P de Visser
Jun 21, 2012·Organic & Biomolecular Chemistry·Luis E Gonzalez-OvalleSam P de Visser
Nov 26, 2009·Proceedings of the National Academy of Sciences of the United States of America·Jonathan B JohnstonPaul R Ortiz de Montellano
Sep 17, 2010·The Journal of Biological Chemistry·Jonathan B JohnstonPaul R Ortiz de Montellano
Mar 23, 2011·Drug Metabolism and Pharmacokinetics·Yoshiyuki YamauraYasushi Yamazoe
Jan 5, 2014·International Journal of Molecular Sciences·Rami GheribJames W Gauld
Dec 1, 2007·Proceedings of the National Academy of Sciences of the United States of America·Chivukula V SastriWonwoo Nam
Dec 4, 2013·Expert Opinion on Drug Metabolism & Toxicology·Patrik RydbergLars Olsen
Feb 5, 2011·Expert Opinion on Drug Metabolism & Toxicology·Ákos Tarcsay, György M Keseru
Nov 18, 2015·Chemical Research in Toxicology·Chaitanya K JaladankiPrasad V Bharatam
Jan 17, 2017·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Timothy H YoscaMichael T Green
Jan 9, 2008·Journal of Inorganic Biochemistry·Marek FreindorfThomas R Furlani
Jan 23, 2016·Physical Chemistry Chemical Physics : PCCP·Junyan LuCheng Luo
Oct 27, 2017·Chemistry : a European Journal·Rahul L Khade, Yong Zhang
Sep 10, 2014·Journal of Computational Chemistry·Minhajul ArfeenPrasad V Bharatam
Nov 8, 2017·The Journal of Biological Chemistry·Huriye ErdoganWillem H Koppenol
Oct 17, 2006·Chemistry : a European Journal·Barbara ChiavarinoCarme Rovira
Jul 31, 2007·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Xiaojing LiuKeli Han
Oct 11, 2008·Chemistry, an Asian Journal·Tetsuya K Yanai, Seiji Mori
Jan 22, 2009·Chemistry : a European Journal·Christof M JägerTimothy Clark
Mar 14, 2009·Chemistry : a European Journal·Tetsuya K Yanai, Seiji Mori

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