螺旋类基架的晶体结构中的芳香-芳香相互作用含有突出的氨酸残留物
Subrayashastry Aravinda1, Narayanaswamy Shamala, Chittaranjan Das
1Department of Physics, Molecular Biophysics Unit, Indian Institute of Science, Bangalore-560 012, India.
Journal of the American Chemical Society
|May 2, 2003
概括
用X射线衍射研究了酸中的氨酸侧链相互作用. 芳香相互作用影响结构和晶体包装,揭示了不同的安排和相互作用潜力.
科学领域:
- 生物化学 生物化学
- 结构生物学 结构生物学
- 晶体学 晶体学是指结晶学.
背景情况:
- 芳香-芳香相互作用,特别是pi-pi堆叠,对于稳定和蛋白质结构至关重要.
- 在原子层面理解这些相互作用是设计具有特定功能的新的关键.
研究的目的:
- 研究氨 (Phe) 侧链相互作用在结构和晶体包装中的作用.
- 在晶体结构中描述芳香-芳香对的几何和距离.
主要方法:
- 在三种合成上进行了X射线衍射研究 (Boc-Val-Ala-Phe-Aib-Val-Ala-Phe-Aib-OMe,Boc-Val-Ala-Phe-Aib-Val-Phe-Aib-Phe-Aib-Val-Val-Ala-Phe-Aib-OMe,以及Boc-Aib-Ala-Phe-Aib-Phe-Aib-Ala-Val-Aib-OMe).
- 分析晶体结构以识别和量化Phe-Phe相互作用.
主要成果:
- 这三种都在固态中采用了螺旋形状,Phe侧链向外投射.
- 观察到Phe侧链之间的相互作用在 (内螺旋) 和 (间螺旋) 分子之间,影响晶体协会.
- 标志着15种独特的芳香配对,呈现T形,平行移位和倾斜的安排.
- 芳香环中心体之间的距离在5.11至6.86 Å之间,最接近环原子的距离在3.27至4.59 Å之间.
结论:
- -相互作用在晶体状态下螺旋的自我组装和稳定中发挥着重要作用.
- 观察到的多样化安排表明,中的芳香环具有复杂和多方面的相互作用潜力.
- 这些发现为控制结构和分子间相互作用的基本力量提供了洞察力.
相关概念视频
VSEPR Theory and the Basic Shapes
Overview of VSEPR Theory
Molecular Shape and Polarity
Dipole Moment of a Molecule
Ionic Crystal Structures
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Structures of Carboxylic Acid Derivatives
Structure of Carboxylic Acid Derivatives
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the unhybridized p...
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the unhybridized p...
Aromatic Hydrocarbon Anions: Structural Overview
Neutral hydrocarbons like cyclopentadiene with an odd number of carbon atoms and one intervening CH2 group in the ring are not aromatic. Cyclopentadiene with 4 π electrons does not satisfy the 4n + 2 π electron rule. Additionally, the intervening CH2 group is sp3 hybridized and lacks a vacant p orbital, thereby interrupting the overlap of p orbitals in a continuous manner and preventing the delocalization of π electrons throughout the ring.
Due to the absence of continuous overlap of p...
Due to the absence of continuous overlap of p...
Structures of Aldehydes and Ketones
Vanillin—a flavoring agent in vanilla, cinnamaldehyde—a molecule responsible for the distinct smell of cinnamon, and acetone—a strong-smelling ingredient in nail polish removers, all belong to a class of carbonyl compounds called aldehydes and ketones (Figure 1). Although both aldehydes and ketones contain the characteristic carbonyl (C=O) bond, their chemical structures vary with respect to the groups directly attached to the carbonyl carbon.
In aldehydes (Figures 1a and 1b), the carbonyl...
In aldehydes (Figures 1a and 1b), the carbonyl...


