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首页> 外文期刊>Biochemistry >Solution Structure of a Steroid-DNA Complex with Cholic Acid Residues Sealing the Termini of a Watson-Crick Duplex.
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Solution Structure of a Steroid-DNA Complex with Cholic Acid Residues Sealing the Termini of a Watson-Crick Duplex.

机译：具有胆酸残基的类固醇-DNA复合物的溶液结构密封了Watson-Crick双链体的末端。

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摘要

The three-dimensional structure of a covalent hybrid between cholic acid and the self-complementary DNA hexamer 5'-TGCGCA-3' was solved via two-dimensional NMR and restrained torsion angle molecular dynamics. In the complex, refined to a pairwise rmsd of 0.64 A, the steroid binds to the terminal T:A base pairs via extensive van der Waals contacts but without any hydrogen bonds or detectable dipole-dipole interactions. The contacts involve the methyl groups as well as one edge of the streoid's sterane skeleton and both nucleobases and the deoxyriboses of the terminal base pair of the DNA. The surprising shape complementarity between steroid and the undisturbed DNA termini explains the increase in fidelity and affinity observed for hybridization probes bearing bile acid residues. Since the hydroxyl groups of the steroid do not contribute to the binding of the DNA, they may be derivatized, potentially giving access to a new class of specific binders for blunt ends of Watson-Crick duplexes.
机译：通过二维NMR解析了胆酸与自互补DNA六聚体5'-TGCGCA-3'的共价杂化物的三维结构，并限制了其扭转角的分子动力学。在复合物中，精炼成对的均方根值为0.64 A，类固醇通过广泛的范德华接触与末端T：A碱基对结合，但没有任何氢键或可检测的偶极-偶极相互作用。接触涉及甲基以及类固醇的甾烷骨架的一个边缘，以及DNA末端碱基对的核碱基和脱氧核糖。类固醇和不受干扰的DNA末端之间令人惊讶的形状互补性说明了对带有胆汁酸残基的杂交探针观察到的保真度和亲和力增加。由于类固醇的羟基不参与DNA的结合，因此它们可能被衍生化，从而有可能为Watson-Crick双链体的平末端提供新型的特异性结合剂。

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