Water spines and networks in G-quadruplex structures.
Water spines and networks in G-quadruplex structures.
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DOI：
10.1093/nar/gkaa1177
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发表时间：
2021-01-11
影响因子：
14.9
通讯作者：
Neidle S
中科院分区：
文献类型：
--
作者：
Li K;Yatsunyk L;Neidle S
四链体DNA可以折叠成各种不同的拓扑结构，部分取决于环的类型和单链的方向，如高分辨率晶体和NMR结构所示。晶体结构也显示了相关的水分子。我们在这里报告的水化安排周围选定的折叠四链体DNA，这揭示了几个突出的特点，重新出现在相关的结构分析。在这些结构的凹槽和环区域中发现了许多初级球体水分子。反平行和混合四链体结构中的至少一个凹槽是长而窄的，并且包含连接的初级球水分子的广泛的脊。这种刺类似于在富含A/T的双链体DNA的小沟中观察到的表征良好的刺，但从根本上不同，因为连续四链体刺中的每个水分子与沟原子直接氢键接触，主要是沟壁的磷酸盐氧原子和沟底的鸟嘌呤碱基氮原子。相比之下，平行四链体没有延伸的凹槽，但初级球水分子仍然聚集在其中，特别是与环相关，有助于稳定环构象。
Quadruplex DNAs can fold into a variety of distinct topologies, depending in part on loop types and orientations of individual strands, as shown by high-resolution crystal and NMR structures. Crystal structures also show associated water molecules. We report here on an analysis of the hydration arrangements around selected folded quadruplex DNAs, which has revealed several prominent features that re-occur in related structures. Many of the primary-sphere water molecules are found in the grooves and loop regions of these structures. At least one groove in anti-parallel and hybrid quadruplex structures is long and narrow and contains an extensive spine of linked primary-sphere water molecules. This spine is analogous to but fundamentally distinct from the well-characterized spine observed in the minor groove of A/T-rich duplex DNA, in that every water molecule in the continuous quadruplex spines makes a direct hydrogen bond contact with groove atoms, principally phosphate oxygen atoms lining groove walls and guanine base nitrogen atoms on the groove floor. By contrast, parallel quadruplexes do not have extended grooves, but primary-sphere water molecules still cluster in them and are especially associated with the loops, helping to stabilize loop conformations.
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发表时间：
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