The Experimentally Elusive Oxidant of Cytochrome P450: A Theoretical "Trapping" Defining More Closely the "Real" Species

Just like a chameleon changes color, a model of cytochrome P450 compound I (1) adapts its electronic and geometric features to the protein environment which accommodates it. The electronic ground state of 1 is assigned by quantum chemical calculations as an antiferromagnetic 2A2u state.

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Bibliographic Details
Published inChembiochem : a European journal of chemical biology Vol. 2; no. 11; pp. 848 - 851
Main Authors Ogliaro, François, de Visser, Samuël P., Cohen, Shimrit, Kaneti, Jose, Shaik, Sason
Format Journal Article
LanguageEnglish
Published Weinheim WILEY-VCH Verlag GmbH 05.11.2001
WILEY‐VCH Verlag GmbH
Subjects
Cytochrome P-450 Enzyme System - chemistry
cytochromes
density functional calculations
Electron Spin Resonance Spectroscopy
hydrogen bonds
Models, Molecular
Oxidants - chemistry
Oxidation-Reduction
porphyrins
Protein Conformation
solvent effects
Spin Trapping
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Summary:Just like a chameleon changes color, a model of cytochrome P450 compound I (1) adapts its electronic and geometric features to the protein environment which accommodates it. The electronic ground state of 1 is assigned by quantum chemical calculations as an antiferromagnetic 2A2u state.
Bibliography:ArticleID:CBIC848
istex:6575959B22EA8D18DC6BFABECC65C6CA6D45C0F7
ark:/67375/WNG-1QB209GG-9
ISSN:1439-4227
1439-7633
DOI:10.1002/1439-7633(20011105)2:11<848::AID-CBIC848>3.0.CO;2-0