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首页> 外文期刊>Pure and Applied Chemistry >REFINED NMR SOLUTION STRUCTURES OF PROTEINS USING HOMO- AND HETERONUCLEAR COUPLINGS, RELAXATION TIME MEASUREMENTS AND RELAXATION MATRIX ANALYSIS
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REFINED NMR SOLUTION STRUCTURES OF PROTEINS USING HOMO- AND HETERONUCLEAR COUPLINGS, RELAXATION TIME MEASUREMENTS AND RELAXATION MATRIX ANALYSIS

机译：使用均相和异相核耦合，弛豫时间测量和弛豫矩阵分析的蛋白质精制NMR溶液结构

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In order to compare high resolution crystal structures of proteins with the corresponding solution structures a detailed analysis of NMR parameters obtained for various proteins was carried out. As many NOE values as possible were transformed into distances using a relaxation matrix analysis. In addition homo- and heteronuclear (3)J couplings from C-13 and N-15 enriched protein species were determined. From these couplings the dihedral angles phi, psi and chi(1) were evaluated. It was possible to interpret the various (3)J values in terms of either distinct dihedral angles or with a certain variance of angles or with an equilibrium of different rotameric states. The refined solution structures were obtained using the distance constraints together with the dihedral angle constraints in a distance geometry algorithm (DIANA program package). The resulting DG structure was the starting conformation of a subsequent molecular dynamics simulation. From a determination of relaxation times T-1, T-2 and NOE build-up rates of N-15 and C-13 nuclei order parameters were obtained to describe the dynamic behaviour of protein molecular parts. Refined solution structures were obtained for ribonuclease T-1, a flavodoxin from D.vulgaris, fatty acid binding protein from bovine heart and for a heat shock transcription factor from tomato. In most cases the high resolution crystal structures differ only slightly from the refined solution structures. [References: 17]
机译：为了比较蛋白质的高分辨率晶体结构与相应的溶液结构，对各种蛋白质获得的NMR参数进行了详细分析。使用松弛矩阵分析将尽可能多的NOE值转换为距离。此外，还确定了富含C-13和N-15的蛋白质​​物种的同核和异核（3）J偶联。从这些耦合中，对二面角phi，psi和chi（1）进行了评估。可以用不同的二面角或具有一定的角度变化或具有不同的旋转异构体状态的平衡来解释各种（3）J值。在距离几何算法（DIANA程序包）中，使用距离约束和二面角约束获得了精确的求解结构。所得的DG结构是随后的分子动力学模拟的起始构象。通过确定弛豫时间T-1，T-2和NOE的N-15和C-13原子核堆积速率，可以描述蛋白质分子部分的动态行为。为核糖核酸酶T-1，寻常果黄杆菌的黄素毒素，来自牛心脏的脂肪酸结合蛋白以及从番茄的热休克转录因子获得了精制的溶液结构。在大多数情况下，高分辨率晶体结构与精制溶液结构仅略有不同。 [参考：17]

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