| Redox potential of the Rieske iron-sulfur protein quantum-chemical and electrostatic study. | |
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MedLine Citation:
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PMID: 20026009 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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Quantum-chemical study of structures, energies, and effective partial charge distribution for several models of the Rieske protein redox center is performed in terms of the B3LYP density functional method in combination with the broken symmetry approach using three different atomic basis sets. The structure of the redox complex optimized in vacuum differs markedly from that inside the protein. This means that the protein matrix imposes some stress on the active site resulting in distortion of its structure. The redox potentials calculated for the real active site structure are in a substantially better agreement with the experiment than those calculated for the idealized structure. This shows an important role of the active site distortion in tuning its redox potential. The reference absolute electrode potential of the standard hydrogen electrode is used that accounts for the correction caused by the water surface potential. Electrostatic calculations are performed in the framework of the polarizable solute model. Two dielectric permittivities of the protein are employed: the optical permittivity for calculation of the intraprotein electric field, and the static permittivity for calculation of the dielectric response energy. Only this approach results in a reasonable agreement of the calculated and experimental redox potentials. |
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Authors:
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Andrey M Kuznetsov; Ekaterina M Zueva; Alexei N Masliy; Lev I Krishtalik |
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Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't Date: 2009-12-21 |
Journal Detail:
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Title: Biochimica et biophysica acta Volume: 1797 ISSN: 0006-3002 ISO Abbreviation: Biochim. Biophys. Acta Publication Date: 2010 Mar |
Date Detail:
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Created Date: 2010-02-09 Completed Date: 2010-04-14 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0217513 Medline TA: Biochim Biophys Acta Country: Netherlands |
Other Details:
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Languages: eng Pagination: 347-59 Citation Subset: IM |
Copyright Information:
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Copyright 2009 Elsevier B.V. All rights reserved. |
Affiliation:
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Kazan State Technological University, ul. K. Marksa 68, 420015, Kazan, Russia. am_kuznetsov@ktsu.ru |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Electrodes Electron Transport Complex III / chemistry* Hydrogen / chemistry Oxidation-Reduction Quantum Theory* Static Electricity* Thermodynamics |
| Chemical | |
Reg. No./Substance:
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0/Rieske iron-sulfur protein; 1333-74-0/Hydrogen; EC 1.10.2.2/Electron Transport Complex III |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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