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首页> 外文期刊>RSC Advances >Is the bioconformation of 5-deoxy-5-fluoro-Dxylulose affected by intramolecular hydrogen bonds?
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Is the bioconformation of 5-deoxy-5-fluoro-Dxylulose affected by intramolecular hydrogen bonds?

机译：是由分子内氢键影响的5-脱氧-5-氟 - dxylose的生物态吗？

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5-Deoxy-5-fluoro-D-xylulose (DFX) binds to the xylulokinase enzyme and, as a free ligand, it has preferential conformations governed by intramolecular interactions, such as hydrogen bonds and hyperconjugative interactions. The role of intramolecular hydrogen bonds on the bioconformation of DFX has not been studied yet, despite the relevance of this topic to explain the mode of interaction between the ligand and enzyme and, therefore, the action mechanism of this molecule. DFX presents several conformations in the gas phase and implicit water, as determined by theoretical calculations, but the main optimized geometries do not match the bioactive conformation nor the most stable docked structure. This indicates that even expected strong interactions, such as hydrogen bonds, are overcome by the enzyme induced fit of DFX. The natural consequence of this finding in three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis is that the use of conformations obtained in a receptor-free environment can cause misinterpretation of the chemical and biological results.
机译：5-脱氧-5-氟-d-木糖（DFX）与木瓜酶酶结合，作为游离配体，它具有通过分子间相互作用（例如氢键和超强粘接性相互作用）治理的优先构象。尚未研究分子内氢键对DFX的生物信息的作用，尽管该话题的相关性来解释配体和酶之间的相互作用方式，因此，该分子的作用机制。 DFX在气相和隐式水中呈现了几种构象，如通过理论计算所确定的，但主要优化的几何形状与生物活性构象和最稳定的对接结构不匹配。这表明甚至预期的强烈相互作用，例如氢键，通过酶诱导的DFX诱导克服。这种发现在三维定量结构 - 活性关系（3D-QSAR）分析中的自然后果是，在无受体环境中获得的构象可能导致化学和生物学结果的误解。

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