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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Close Contacts between Carbonyl Oxygen Atoms and Aromatic Centers in Protein Structures;pi…pi or Lone-Pair…pi Interactions?
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Close Contacts between Carbonyl Oxygen Atoms and Aromatic Centers in Protein Structures;pi…pi or Lone-Pair…pi Interactions?

机译：羰基氧原子与蛋白质结构中的芳香中心之间的紧密接触; pi…pi或孤对…pi相互作用？

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摘要

Lone-pair…pi and,more recently,pi…pi interactions have been studied in small molecule crystal structures,and they are the focus of attention in some biomolecules.In this study,we have systematically analyzed 500 high-resolution protein structures (resolution < 1.8 A) and identified 286 examples in which carbonyl oxygen atoms approach the aromatic centers within a distance of 3.5 A.Contacts involving backbone carbonyl oxygens are frequently observed in helices and,to some extent,in strands.Geometrical characterization indicates that these contacts have geometry in between that of an ideal pi…pi and a lone-pair…pi interaction.Quantum mechanical calculations using 6-311++G** basis sets reveal that these contacts give rise to energetically favorable interactions and,along with MD simulations,indicate that such interactions could stabilize secondary structures.
机译：在小分子晶体结构中研究了孤对pi和pi pi相互作用，它们是某些生物分子关注的焦点。在这项研究中，我们系统地分析了500种高分辨率蛋白质结构（ <1.8 A），并确定了286个示例，其中羰基氧原子在3.5 A的距离内接近芳族中心。在螺旋中和某种程度上在链中经常观察到涉及主链羰基氧的接触。几何特征表明这些接触具有理想pi ... pi和孤对... pi相互作用之间的几何关系。使用6-311 ++ G **基集的量子力学计算表明，这些接触引起了能量上有利的相互作用，并且与MD模拟一起，表明这种相互作用可以稳定二级结构。

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