利用核磁共振以及距离几何和分子动力学相结合的方法得到的d(TpA)分子内光产物的溶液结构。
The solution structure of the intramolecular photoproduct of d(TpA) derived with the use of NMR and a combination of distance geometry and molecular dynamics.
作者信息
Koning T M, Davies R J, Kaptein R
机构信息
Department of Chemistry, University of Utrecht, The Netherlands.
出版信息
Nucleic Acids Res. 1990 Jan 25;18(2):277-84. doi: 10.1093/nar/18.2.277.
Abstract
One and two dimensional NMR techniques have been used together with molecular modelling to obtain the solution structure for the photoproduct d(TpA)*. The NMR data confirm that the cyclobutane linkage is formed between the bonds thymine C6-C5 and adenine C5-C6. The 2D NOE data are used as constraints in a distance geometry calculation. The structures obtained show a trans-syn cyclobutane linkage and the glycosidic angles are SYN and ANTI for thymidine and deoxyadenosine, respectively. The coupling constant data are used to check the backbone torsion angles of the obtained structures. Typical torsion angles are a gamma+ and beta t for the deoxyadenosine residue. A free molecular dynamics simulation of a trans-syn d(TpA) photoproduct confirmed all these structural characteristics.
摘要
一维和二维核磁共振技术已与分子建模一起用于获得光产物d(TpA)*的溶液结构。核磁共振数据证实，环丁烷键是在胸腺嘧啶C6-C5和腺嘌呤C5-C6键之间形成的。二维核Overhauser效应（NOE）数据被用作距离几何计算中的约束条件。所获得的结构显示出反式-顺式环丁烷键，并且胸苷和脱氧腺苷的糖苷角分别为顺式（SYN）和反式（ANTI）。耦合常数数据用于检查所获得结构的主链扭转角。脱氧腺苷残基的典型扭转角为γ+和βt。反式-顺式d(TpA)光产物的自由分子动力学模拟证实了所有这些结构特征。
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