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首页> 外文期刊>Chemistry: A European journal >Unusual Folding Propensity of an Unsubstituted b,g-Hybrid Model Peptide: Importance of the C-H···O Intramolecular Hydrogen Bond
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Unusual Folding Propensity of an Unsubstituted b,g-Hybrid Model Peptide: Importance of the C-H···O Intramolecular Hydrogen Bond

机译：未取代的b，g-杂交模型肽的异常折叠倾向：C-H···O分子内氢键的重要性

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摘要

The single-crystal X-ray diffraction analysis of a β,γ-hybrid model peptide Boc-β-Ala-γ-Abu-NH_2 revealed the existence of four crystallographically independent molecules (A, B, C and D conformers) in the asymmetric unit. The analysis revealed that unusual β-turn-like folded structures predominate, wherein the conformational space of non-proteinogenic b- Ala and γ-Abu residues are restricted to gauche-gauche-skew and skewgauche- trans-skew orientations, respectively. Interestingly, the U-shaped conformers are seemingly stabilised by an effective unconventional C-H···O intramolecular hydrogen bond, encompassing a non-covalent 14-membered ring-motif. Taking into account the signs of torsion angles, these conformers could be grouped into two distinct categories, A/B and C/D, establishing the incidence of non-superimposable stereogeometrical features across a non-chiral one-component peptide model system, that is, "mirror-imagelike" relationships. The natural occurrence of β-Ala and γ-Abu entities in various pharmacologically important molecules, coupled with their biocompatibilities, highlight how the non-functionalised β,γ-hybrid segment may offer unique advantages for introducing and/or manipulating a wide spectrum of biologically relevant hydrogen bonded secondary structural mimics in short synthetic peptides.
机译：β，γ-杂交模型肽Boc-β-Ala-γ-Abu-NH_2的单晶X射线衍射分析显示不对称分子中存在四个晶体学独立的分子（A，B，C和D构象异构体）单元。分析显示，异常的β-turn-like折叠结构占优势，其中非蛋白原性b-Ala和γ-Abu残基的构象空间分别被限制在gauche-gauche-skew方向和skewgauche-trans-skew方向。有趣的是，U形构象似乎被有效的非常规C-H··O分子内氢键所稳定，该氢键包含一个非共价的14元环基。考虑到扭转角的迹象，可以将这些构象子分为两个不同的类别，A / B和C / D，从而确定非手性单组分肽模型系统中不可重叠的立体几何特征的发生率，即，“类似镜像”的关系。 β-Ala和γ-Abu实体在各种重要药理分子中的天然存在，以及它们的生物相容性，突显了非官能化的β，γ-杂合片段如何为引入和/或操纵广泛的生物学特性提供独特的优势短合成肽中相关的氢键结合的二级结构模拟物。

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