Cytochrome P450: an investigation of the Mössbauer spectra of a reaction intermediate and an Fe(IV)[double bond]O model system.

Cytochrome P450: an investigation of the Mössbauer spectra of a reaction intermediate and an Fe(IV)[double bond]O model system. Research Abstract Details 

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Cytochrome P450: an investigation of the Mössbauer spectra of a reaction intermediate and an Fe(IV)[double bond]O model system. Abstract Text:

Yong Zhang,Eric Oldfield,

We have carried out a series of density functional theory (DFT) calculations to predict the 57Fe Mössbauer quadrupole splittings (DeltaEQ) and isomer shifts (deltaFe) for an Fe(IV)=O model compound ([Fe(O)(TMC)(NCCH3)](OTf)2, TMC = 1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane, OTf = CF3SO3-) as well as a cytochrome P450 reaction intermediate (P450-RI). The DFT predictions on the model compound are in almost exact agreement with experiment. The same DFT methods did not enable the prediction of the experimental DeltaEQ results for P450-RI when using the experimental protein crystal structure and seven different spin/charge/protonation state combinations, but did permit good predictions of both DeltaEQ and deltaFe when using a geometry optimized structure having a porphyrin dianion, a protonated cysteine, and S = 1 (the same as that found from previous ESR studies).

Cytochrome P450: an investigation of the Mössbauer spectra of a reaction intermediate and an Fe(IV)[double bond]O model system. Publishing Authors By Initials

Y Zhang,E Oldfield,

For similar investigative techniques: chemistry, analytical: spectrum analysis: spectrometry, gamma: spectroscopy, mossbauer research abstracts see: investigative techniques: chemistry, analytical: spectrum analysis: spectrometry, gamma: spectroscopy, mossbauer research

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Cytochrome P450: an investigation of the Mössbauer spectra of a reaction intermediate and an Fe(IV)[double bond]O model system. Journal Published:

PUBLICATION TYPE: Research Support, U.S. Gov't,

Journal: Journal of the American Chemical Society

VOLUME: 126

Page Numbers: 4470-1

Journal Abbreviation: J. Am. Chem. Soc.

ISSN: 0002-7863

DAY: 14

MONTH: Apr

YEAR: 2004

Cytochrome P450: an investigation of the Mössbauer spectra of a reaction intermediate and an Fe(IV)[double bond]O model system. Information

Number of References:

LANGUAGE: eng

NlmUniqueID: 7503056

Cytochrome P450: an investigation of the Mössbauer spectra of a reaction intermediate and an Fe(IV)[double bond]O model system. Keywords Mesh Terms:

KEYWORDS: Spectroscopy, Mossbauer

MESH TERMS: methods

Chemical & Substance for Abstract: Cytochrome P450: an investigation of the Mössbauer spectra of a reaction intermediate and an Fe(IV)[double bond]O model system. Information

Substance Name: Cytochrome P-450 Enzyme System

Registry Number: 9035-51-2

Grant and Affiliation Information for Cytochrome P450: an investigation of the Mössbauer spectra of a reaction intermediate and an Fe(IV)[double bond]O model system.

AFFILIATION: Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801, USA.

Country: United States

AGENCY: United States NIBIB

GRANT: EB-00271-25

ACRONYM: EB

MEDLINETA: J Am Chem Soc

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