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空间位阻和结构柔韧性塑造了富含鸟嘌呤的寡核苷酸的功能特性。

Steric hindrance and structural flexibility shape the functional properties of a guanine-rich oligonucleotide.

机构信息

Department of Chemical Sciences, University of Naples Federico II, Naples 80126, Italy.

Institute of Structural Biology, Helmholtz Zentrum München, Ingolstädter Landstraße 1, 85764, Neuherberg, Germany.

出版信息

Nucleic Acids Res. 2023 Sep 8;51(16):8880-8890. doi: 10.1093/nar/gkad634.

Abstract

Ligand/protein molecular recognition involves a dynamic process, whereby both partners require a degree of structural plasticity to regulate the binding/unbinding event. Here, we present the characterization of the interaction between a highly dynamic G-rich oligonucleotide, M08s-1, and its target protein, human α-thrombin. M08s-1 is the most active anticoagulant aptamer selected thus far. Circular dichroism and gel electrophoresis analyses indicate that both intramolecular and intermolecular G-quadruplex structures are populated in solution. The presence of thrombin stabilises the antiparallel intramolecular chair-like G-quadruplex conformation, that provides by far the main contribution to the biological activity of the aptamer. The crystal structure of the thrombin-oligonucleotide complex reveals that M08s-1 adopts a kinked structural organization formed by a G-quadruplex domain and a long duplex module, linked by a stretch of five purine bases. The quadruplex motif hooks the exosite I region of thrombin and the duplex region is folded towards the surface of the protein. This structural feature, which has never been observed in other anti-exosite I aptamers with a shorter duplex motif, hinders the approach of a protein substrate to the active site region and may well explain the significant increase in the anticoagulant activity of M08s-1 compared to the other anti-exosite I aptamers.

摘要

配体/蛋白质分子识别涉及一个动态过程,其中两个伴侣都需要一定程度的结构可塑性来调节结合/非结合事件。在这里,我们介绍了高度动态的富含 G 的寡核苷酸 M08s-1 与其靶蛋白人α-凝血酶之间相互作用的特征。M08s-1 是迄今为止选择出的最活跃的抗凝适体。圆二色性和凝胶电泳分析表明,在溶液中都存在分子内和分子间的 G-四链体结构。凝血酶的存在稳定了反平行的分子内椅式 G-四链体构象,这为适体的生物学活性提供了迄今为止的主要贡献。凝血酶-寡核苷酸复合物的晶体结构揭示了 M08s-1 采用了一种扭曲的结构组织,由 G-四链体结构域和一个长的双链模块组成,由五个嘌呤碱基的延伸连接。四链体基序钩住凝血酶的外切酶 I 区域,双链区域向蛋白质表面折叠。这种结构特征从未在具有较短双链基序的其他抗外切酶 I 适体中观察到,它阻碍了蛋白质底物进入活性位点区域的接近,并且很可能解释了与其他抗外切酶 I 适体相比,M08s-1 的抗凝活性显著增加的原因。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/607b/10484730/a416d7c2c6d5/gkad634figgra1.jpg

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