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HYDRATION PATTERNS AND INTERMOLECULAR INTERACTIONS IN A-DNA CRYSTAL STRUCTURES - IMPLICATIONS FOR DNA RECOGNITION

机译:A-DNA晶体结构中的水合模式和分子间相互作用-对DNA识别的意义

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Crystallographic studies of DNA fragments of the A and B conformations have shown that the structure and hydration of the DNA double helix depend both on the base sequence and on the environment. Detailed analyses of solvent organization in DNA crystals and its role in intermolecular interactions have been reported mainly for B-DNA structures. We have determined the crystal structures of several isomorphous A-DNA octamers at resolutions from 1.8 to 2.5 Angstrom and refined them by the same procedure. Comparative analysis of five independently refined structures in terms of hydration and intermolecular interactions has been performed leading to the following findings. The A-DNA major groove is extensively hydrated and together with the hydration shells of the sugar-phosphate backbone can form an ordered network of fused polygons. The water structure of the phosphate backbone is less conserved than that of the grooves. Characteristic hydration patterns are associated with specific base sequences. The A-DNA minor groove provides sites for intermolecular contacts through hydrophobic and polar interactions. Well-ordered water molecules mediate interduplex interactions that involve either the grooves or the backbone, or both. The direct and water-mediated intermolecular interactions observed in the A-DNA crystal structures are relevant to various recognition motifs between DNA and other molecules. In particular, intermolecular interactions at the DNA minor groove are analogous to those observed in the recently reported crystal structures of complexes between the TATA-binding protein and the TATA-box. [References: 41]
机译:A和B构象的DNA片段的晶体学研究表明,DNA双螺旋的结构和水合取决于碱基序列和环境。已经报道了主要针对B-DNA结构的DNA晶体中溶剂组织及其在分子间相互作用中的作用的详细分析。我们已经确定了几种同构A-DNA八聚体的晶体结构,其分辨率为1.8至2.5埃,并通过相同的程序对其进行了精制。已对五个独立精制的结构进行了水合作用和分子间相互作用的比较分析,得出以下发现。 A-DNA主沟被广泛水合,并且与糖-磷酸骨架的水合壳一起可以形成有序的融合多边形网络。磷酸盐骨架的水结构比凹槽的水结构更不保守。特征水合作用与特定的碱基序列有关。 A-DNA小沟通过疏水和极性相互作用提供了分子间接触的位点。井井有条的水分子介导了涉及凹槽或骨架或两者的中间双链体相互作用。在A-DNA晶体结构中观察到的直接和水介导的分子间相互作用与DNA与其他分子之间的各种识别基序有关。特别地,在DNA小沟处的分子间相互作用类似于在最近报道的TATA结合蛋白和TATA-box之间的复合物的晶体结构中观察到的那些。 [参考:41]

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