Conformational change of glutathione-S-transferase by its co-expression with prion domain of yeast Ure2p

Ure2 protein from Saccharomyces cerevisisae has a changeable structure similar to that ofrnammalian prion protein. Its N-terminal is the prion domain (PrD) consisting of 65 amino acids which plays a critical role in yeast prion development. In this study, PrD gene was recombinated with glutathione-S-transferase(GST) gene, and a soluble GST-PrD(sGST-PrD) fusion protein was expressed in E. coli. sGST-PrD could spontaneously polymerize into amyloid fibrils in vitro, displaying typical β-sheet-type structure; it had increased resistance to proteinase K and exhibited amvloid-like optical properties. Moreover, the aggregated GST-PrD(aGST-PrD) could induce sGST-PrD to aggregate into fibrils. These results indicate that PrD could change the conformation of GST moiety in a recombinant protein with PrD to form a prion-like chimeric protein, which proves that PrD has the ability to mediate a prion-like conversion of other proteins fused with it.     

基于量子化学方法研究杯[4]芳烃4种构象与苯二酚异构体的相互作用

采用量子化学方法,构建了4种构象的杯[4]芳烃(Cx4)分别与邻苯二酚、间苯二酚、对苯二酚的构型,采用DFT-B3LYP/STO-3G*基组对构型进行了优化,得到了最优化的超分子构型,通过频率计算得到了超分子相互作用的稳定化能和吉布斯自由能,并对结果进行了讨论,对杯芳烃固定相的研究有很好的指导意义.     

An Affordable Accurate Evaluation of the Binding Conformations Predicted by Molecular Docking Studies in Bio-System

正Recently,docking has been widely used to predict the binding-modes of protein-inhibitors,when the crystal complexes structure was absent.Most docking algorithms are able to generate a large number of probable conformations,it,however,is difficult to effectively evaluate these docking poses and identify the most reasonable bindingmode.In the present study,on the basis of the crystallographic data of human 3-hydroxy-3-methylglutaryl coenzyme     

~1H NMR Investigation of Supramolecular Complex between β-Cyclodextrin and Cholesterol

A supramolecular complex between β-cyclodextrin and cholesterol was synthesized and characterized via proton 1H NMR spectroscopy. In the supramolecular complex,the stoichiometric proportion of β-cyclodextrin to cholesterol is 1:2. The possible conformation of the supramolecular complex was depicted according to the chemical shift variance of proton 1H NMR of the host and guest molecules inside the inclusion complex. Removal efficiency of cholesterol complexed by β-cyclodextrin in our work is increased to a remarkable extent. This result can be applied in the field of drug development to reduce cholesterol in blood and other human organs.     

内氢键对分子优势构象的决定作用

本文以二取代链状物、二取代环状物及取代环已烷衍生物为例,讨论了内氢键对分子优势构象的决定作用。     

切变速度和Ca~(2+)对再生丝素蛋白溶液构象转变的影响

采用偏光显微镜和拉曼光谱研究了切变速度和Ca2+对再生丝素蛋白水溶液构象转变的影响.结果表明:切变速度和Ca2+是影响再生丝素蛋白溶液性质的两个主要因素,对于同一再生溶液,切变速度增大,溶液中丝素蛋白分子沿切变方向的有序排列也随之增加,丝素溶液更容易从无规线团或α-螺旋向β-折叠转变,并且转变的程度随着剪切速度的增加而加强;透析溶液中Ca2+含量增加,则样品出现偏光现象的临界切变速度有所降低.拉曼光谱显示丝素蛋白分子构象由SilkⅠ向SilkⅡ转变.     

水杨醛甘氨酸Schiff碱的从头算构象研究

运用从头算HF方法对水杨醛甘氨酸Schiff碱的构象进行了理论研究.结果表明,C=N键与苯环的共轭以及分子内弱相互作用是分子能量降低的2个重要结构因素.在各存在形态的所有最稳定构象中c=N键均与苯环共轭,均至少存在1条H14的弱氢键.酸式结构最稳定构象羧基上羟基氢H22背离大共轭平面;酸根形态的稳定构象羧基与苯环共面形成平面分子,且存在2条氢键;钾盐酚式最稳定构象羧基螯合成键,而醌式最稳定构象为平面分子,羧基单齿成键,且存在H14的2条弱氢键.由于具有很大的能量优势,水杨醛甘氨酸Schiff碱在水中的主要存在形态为酸式,该结论与其水溶液的实验研究结果一致.     

十二烷基硫酸钠在水滑石层间的插层行为研究

采用¹³C和²⁷Al固体核磁共振表征方法结合XRD及热分析等表征技术,对十二烷基硫酸钠（NaDS）柱撑的水滑石（Mg₂Al-NO^-3）的分子结构进行了研究。结果表明,柱撑物中的有机相存在两种不同的构形,外表面吸附的DS^-主要是以活动性较好的无序构形状态存在,进入层间的DS^-主要是以活动性差的有序构形状态存在。NaDS柱撑LDHs中有序构形的量随DS^-溶液浓度的增加而增加,当溶液中DS^-的物质的量达到水滑石阴离子交换容量（AEC）的2倍或更大时,层间DS^-的量保持为57%左右。NaDS柱撑水滑石的铝核周围的配位为单一的六配位环境,此环境在柱撑前后没有发生明显变化。     

变性剂和缓冲系统对适冷蛋白酶MCP-01和中温蛋白酶BP-01构象影响的圆二色光谱分析何海伦， 陈秀兰*

运用圆二色（CD）光谱分析了适冷蛋白酶MCP-01和中温蛋白酶BP-的二级结构。与BP-01相比,MCP-01具有较低的α螺旋含量和较高的无规则卷曲,表明适冷蛋白酶MCP 01的结构可能具有较高的柔性和较低的稳定性。测定MCP-01和BP-01的变性温度表明,MCP-01的变性温度比BP 01 低10.7℃。测定了变性剂盐酸胍（GuHCl）、2,2,2 三氟乙醇（TFE）对MCP-01和BP-01结构的影响。盐酸胍使MCP-01和BP 01变构的浓度分别为1.0mol/L和3.0mol/L,TFE造成MCP 01和BP 01开始变构的含量分别为20%和30%。这表明,与中温酶相比,变性剂在较低浓度下就可使适冷酶变构,从而造成活性的丧失。检测了两种蛋白酶在保温过程中构象的变化情况。不同缓冲系统明显影响MCP 01的构象稳定性,MCP 01在不同缓冲液中构象稳定性为：碳酸缓冲液相似文献