通过核磁共振和受限分子动力学对含有N-（2-脱氧-β-D-赤藓糖基）甲酰胺移码的DNA双链体进行结构研究。
Structural study of DNA duplex containing an N-(2-deoxy-beta-D-erythro-pentofuranosyl) formamide frameshift by NMR and restrained molecular dynamics.
作者信息
Maufrais C, Fazakerley G V, Cadet J, Boulard Y
机构信息
CEA, Département de Biologie Joliot Curie, Service de Biochimie et de Génétique Moléculaire, Bat 144, CEA-Saclay, 91191 Gif-sur-Yvette Cedex, France.
出版信息
Nucleic Acids Res. 2003 Oct 15;31(20):5930-40. doi: 10.1093/nar/gkg803.
Abstract
The presence of an N-(2-deoxy-beta-D-erythro-pentofuranosyl) formamide (F) residue, a ring fragmentation product of thymine, in a frameshift context in the sequence 5'-d-(AGGACCACG)*d(CGTGGFTCCT) has been studied by 1H and 31P nuclear magnetic resonance (NMR) and molecular dynamics. Two-dimensional NMR studies show that the formamide residue, whether the cis or trans isomer, is rotated out of the helix and that the bases on either side of the formamide residue in the sequence, G14 and T16, are stacked over each other in a way similar to normal B-DNA. The cis and trans isomers were observed in the ratio 3:2 in solution. Information extracted from 31P NMR data reveal a modification of the phosphodiester backbone conformation at the extrahelical site, which is also observed during the molecular dynamics simulations.
摘要
在序列5'-d-(AGGACCACG)*d(CGTGGFTCCT)的移码背景下，胸腺嘧啶的环断裂产物N-(2-脱氧-β-D-赤藓戊呋喃糖基)甲酰胺(F)残基的存在已通过1H和31P核磁共振(NMR)以及分子动力学进行了研究。二维NMR研究表明，无论顺式还是反式异构体，甲酰胺残基都从螺旋中旋转出来，并且序列中甲酰胺残基两侧的碱基G14和T16以类似于正常B-DNA的方式相互堆积。在溶液中观察到顺式和反式异构体的比例为3:2。从31P NMR数据中提取的信息揭示了在螺旋外位点处磷酸二酯主链构象的改变，这在分子动力学模拟中也能观察到。
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