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Titolo:
Modelling radiation-induced damage in the lac operator-lac repressor complex. DNA damage: 8-oxoguanine
Autore:
Sy, D; Flouzat, C; Eon, S; Charlier, M; Spotheim-Maurizot, M;
Indirizzi:
CNRS, Ctr Biophys Mol, F-45071 Orleans 2, France CNRS Orleans France 2CNRS, Ctr Biophys Mol, F-45071 Orleans 2, France Univ Orleans, Fac Sci, F-45067 Orleans, France Univ Orleans Orleans France F-45067 ns, Fac Sci, F-45067 Orleans, France
Titolo Testata:
THEORETICAL CHEMISTRY ACCOUNTS
fascicolo: 1-2, volume: 106, anno: 2001,
pagine: 137 - 145
SICI:
1432-881X(200106)106:1-2<137:MRDITL>2.0.ZU;2-P
Fonte:
ISI
Lingua:
ENG
Soggetto:
IONIZING-RADIATION; 8-HYDROXYGUANINE;
Keywords:
ionising radiation; oxoguanine; DNA-protein complex; molecular modelling;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
17
Recensione:
Indirizzi per estratti:
Indirizzo: Sy, D CNRS, Ctr Biophys Mol, Rue Charles Sadron, F-45071 Orleans 2, FranceCNRS Rue Charles Sadron Orleans France 2 F-45071 Orleans 2, France
Citazione:
D. Sy et al., "Modelling radiation-induced damage in the lac operator-lac repressor complex. DNA damage: 8-oxoguanine", THEOR CH AC, 106(1-2), 2001, pp. 137-145

Abstract

Among the DNA lesions induced by ionising radiation, one of the most abundant base modifications is that of guanine (G) into 8-oxo-7-hydro-2'-deoxyguanosine (oxoG). The Escherichia coil lac operator-lac repressor complex bearing one or several oxoG was studied by molecular modelling. The initial structure of the complex was obtained from the Protein Data Bank (1CJG entry model 1). Systematic replacements of G by oxoG were carried out. Modelling involved energy-minimisation and simulated-annealing techniques using the Amber force field. Depending on its location along the DNA sequence, oxoG induces modifications of the energetic characteristics of the complex, the electrostatic potential distribution on the surfaces of the DNA and of the protein, the DNA and protein conformations and DNA and protein flexibility. In the case of the replacement of G by oxoG at position 8 of the fragment, the most noticeable effects are a 13% decrease in the interaction energy anda 14% reduction in the number of intermolecular hydrogen bonds, all other effects being much weaker. Therefore, we may conclude that the presence of one or several such base modifications is insufficient to account, alone, for the experimental observation of the radiation-induced decrease of Inc operator-inc repressor binding extent.

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Documento generato il 02/04/20 alle ore 02:49:42