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DOI | 10.2210/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: 9305987DOI: 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
検証レポート(詳細版)をダウンロード