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在醇14alpha-demethylase催化剂中经过氧铁介导的变形
1Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, 800 East Leigh Street, Richmond, Virginia 23219, USA.
Journal of the American Chemical Society
|July 29, 2010
概括
这项研究阐明了细胞染色体P450 (CYP) 催化C-C键裂解机制,支持CYP51变形中的过氧中间体. 活性场所的环境显著影响反应通路和中间体,提供统一的机械洞察力.
科学领域:
- 生物化学 生物化学
- 计算化学计算化学
- 酶学 是一种酶学.
背景情况:
- 细胞染色体P450 (CYP) 催化C-C键裂解机制是复杂的和争论的.
- 了解这些机制对于各种生物合成和异生菌氧化CYP酶至关重要.
研究的目的:
- 为了阐明来自Mycobacterium tuberculosis的固醇14alpha-demethylase (CYP51) 的变形机制.
- 为CYP催化变型中的过氧中间体提供理论支持.
主要方法:
- 分子动力学 (MD) 模拟
- 密度函数理论 (DFT) 是一种密度函数理论.
- 混合量子力学/分子力学 (QM/MM) 方法
主要成果:
- MD模拟表明,兰醇碳酸中间体将水从O(2) 连接物转移开来.
- 过氧中间体被捕获为过氧化乙,导致一个逐步的C-C键裂解机制.
- 酶活性部位的静电学有利于异质C-C键裂变,产生卡巴尼,与气相同质裂变不同.
结论:
- 这项研究为CYP催化变形中的过氧中间体提供了强有力的理论支持.
- 活动部位环境调节电子结构和反应通路.
- 结果为CYP酶催化提供了统一的机械洞察力.
相关概念视频
02:04Oxidation of Alkenes: Anti Dihydroxylation with Peroxy Acids
Diols are compounds with two hydroxyl groups. In addition to syn dihydroxylation, diols can also be synthesized through the process of anti dihydroxylation. The process involves treating an alkene with a peroxycarboxylic acid to form an epoxide. Epoxides are highly strained three-membered rings with oxygen and two carbons occupying the corners of an equilateral triangle. This step is followed by ring-opening of the epoxide in the presence of an aqueous acid to give a trans diol.
02:44Oxidation of Alkenes: Syn Dihydroxylation with Osmium Tetraoxide
Alkenes are converted to 1,2-diols or glycols through a process called dihydroxylation. It involves the addition of two hydroxyl groups across the double bond with two different stereochemical approaches, namely anti and syn. Dihydroxylation using osmium tetroxide progresses with syn stereochemistry.
02:21Oxidation of Alkenes: Syn Dihydroxylation with Potassium Permanganate
Alkenes can be dihydroxylated using potassium permanganate. The method encompasses the reaction of an alkene with a cold, dilute solution of potassium permanganate under basic conditions to form a cis-diol along with a brown precipitate of manganese dioxide.
02:37Oxidation of Alcohols
In this lesson, the oxidation of alcohols is discussed in depth. The various reagents used for oxidation of primary and secondary alcohols are detailed, and their mechanism of action is provided.
The process of oxidation in a chemical reaction is observed in any of the three forms:
The process of oxidation in a chemical reaction is observed in any of the three forms:
01:46Oxidative Cleavage of Alkenes: Ozonolysis
In ozonolysis, ozone is used to cleave a carbon–carbon double bond to form aldehydes and ketones, or carboxylic acids, depending on the work-up.
Ozone is a symmetrical bent molecule stabilized by a resonance structure.
Ozone is a symmetrical bent molecule stabilized by a resonance structure.
01:27Protein Import into the Peroxisomes
Cells contain membrane-bound organelles called peroxisomes that oxidize organic molecules by transferring hydrogen atoms to oxygen, producing hydrogen peroxide. Peroxisomes enzymatically convert the released hydrogen peroxide into water and oxygen.
Peroxisomal Protein Import:
Peroxisomes lack the genetic machinery required to code for their own proteins. Hence, most peroxisomal membrane, lumenal and transmembrane proteins are synthesized in the cytoplasm or ER and transported to the peroxisome...
Peroxisomal Protein Import:
Peroxisomes lack the genetic machinery required to code for their own proteins. Hence, most peroxisomal membrane, lumenal and transmembrane proteins are synthesized in the cytoplasm or ER and transported to the peroxisome...