On the Mössbauer spectra of isopenicillin N synthase and a model (FeNO)7 (S = 3/2) system.

On the Mössbauer spectra of isopenicillin N synthase and a model (FeNO)7 (S = 3/2) system. Research Abstract Details 

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On the Mössbauer spectra of isopenicillin N synthase and a model (FeNO)7 (S = 3/2) 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 the nitrosyl complex of isopenicillin N synthase with the substrate delta-(l-alpha-aminoadipoyl)-l-cysteinyl-d-valine (IPNS.ACV.NO) and an {FeNO}7 (S = 3/2) model system, FeL(NO)(N3)2 (L = N,N',N' '-trimethyl-1,4,7-triazacyclononane). B3LYP 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 and deltaFe results for IPNS.ACV.NO when using the experimental protein crystal structure but did permit good predictions of DeltaEQ, deltaFe, and the asymmetry parameter (eta) when using a fully optimized structure. This optimized structure also enabled good predictions of the Mössbauer spectra of the photodissociation product of IPNS.ACV.NO. Mulliken and natural bonding orbital (NBO) spin density analyses indicate an electronic configuration of FeII (S = 2) anti-ferromagnetically coupled to NO (S = 1/2) in the protein as well as in the model system and the geometry optimized structure helps explain part of the enzyme reaction.

On the Mössbauer spectra of isopenicillin N synthase and a model (FeNO)7 (S = 3/2) 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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On the Mössbauer spectra of isopenicillin N synthase and a model (FeNO)7 (S = 3/2) system. Journal Published:

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

Journal: Journal of the American Chemical Society

VOLUME: 126

Page Numbers: 9494-5

Journal Abbreviation: J. Am. Chem. Soc.

ISSN: 0002-7863

DAY: 11

MONTH: Aug

YEAR: 2004

On the Mössbauer spectra of isopenicillin N synthase and a model (FeNO)7 (S = 3/2) system. Information

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LANGUAGE: eng

NlmUniqueID: 7503056

On the Mössbauer spectra of isopenicillin N synthase and a model (FeNO)7 (S = 3/2) system. Keywords Mesh Terms:

KEYWORDS: Spectroscopy, Mossbauer

MESH TERMS: methods

Chemical & Substance for Abstract: On the Mössbauer spectra of isopenicillin N synthase and a model (FeNO)7 (S = 3/2) system. Information

Substance Name: isopenicillin N synthetase

Registry Number: EC 1.21.3.1

Grant and Affiliation Information for On the Mössbauer spectra of isopenicillin N synthase and a model (FeNO)7 (S = 3/2) system.

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

Country: United States

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MEDLINETA: J Am Chem Soc

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