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1B6X

3,N4-ETHENO-2'-DEOXYCYTIDINE OPPOSITE GUANINE IN AN 11-MER DUPLEX, SOLUTION STRUCTURE FROM NMR AND MOLECULAR DYNAMICS, 4 STRUCTURES

1B6X の概要
エントリーDOI10.2210/pdb1b6x/pdb
分子名称5'-D(*CP*GP*TP*AP*CP*(EDC)P*CP*AP*TP*GP*C)-3', 5'-D(*GP*CP*AP*TP*GP*GP*GP*TP*AP*CP*G)-3' (2 entities in total)
機能のキーワードdeoxyribonucleic acid, ethenodc, edc, exocyclic lesion, dna
タンパク質・核酸の鎖数2
化学式量合計6732.42
構造登録者
Cullinan, D.,Johnson, F.,Grollman, A.P.,Eisenberg, M.,De Los Santos, C. (登録日: 1999-01-19, 公開日: 1999-01-27, 最終更新日: 2024-04-10)
主引用文献Cullinan, D.,Johnson, F.,Grollman, A.P.,Eisenberg, M.,de los Santos, C.
Solution structure of a DNA duplex containing the exocyclic lesion 3,N4-etheno-2'-deoxycytidine opposite 2'-deoxyguanosine.
Biochemistry, 36:11933-11943, 1997
Cited by
PubMed Abstract: Vinyl chloride reacts with cellular DNA producing 3,N4-etheno-2'-deoxycytidine (epsilonC) along with other exocyclic adducts. The solution structure of an oligodeoxynucleotide duplex containing an epsilonC.dG base pair was determined by high-resolution NMR spectroscopy and molecular dynamics simulations. NMR data indicated that the duplex adopts a right-handed helical structure having all residues in anti orientation around the glycosylic torsion angle. The epsilonC adduct has a sugar pucker in the C3'-endo/C4'-exo region while the rest of the residues are in the C2'-endo/C3'-exo range. NOE interactions established Watson-Crick alignments for canonical base pairs of the duplex. The imino proton of the lesion-containing base pair resonated as a sharp signal that was resistant to water exchange, suggesting hydrogen bonding. Restrained molecular dynamics simulations generated three-dimensional models in excellent agreement with the spectroscopic data. The refined structures are slightly bent at the lesion site without major perturbations of the sugar-phosphate backbone. The adduct is displaced and shifted toward the major groove of the helix while its partner on the complementary strand remains stacked. The epsilonC(anti).dG(anti) base pair alignment is sheared and stabilized by the formation of hydrogen bonds. The biological implications of structures of epsilonC-containing DNA duplexes are discussed.
PubMed: 9305987
DOI: 10.1021/bi9705725
主引用文献が同じPDBエントリー
実験手法
SOLUTION NMR
構造検証レポート
Validation report summary of 1b6x
検証レポート(詳細版)ダウンロードをダウンロード

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件を2024-11-06に公開中

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