THE 3-DIMENSIONAL STRUCTURE OF ALPHA-1-PUROTHIONIN IN SOLUTION - COMBINED USE OF NUCLEAR-MAGNETIC-RESONANCE, DISTANCE GEOMETRY AND RESTRAINED MOLECULAR-DYNAMICS
THE 3-DIMENSIONAL STRUCTURE OF ALPHA-1-PUROTHIONIN IN SOLUTION - COMBINED USE OF NUCLEAR-MAGNETIC-RESONANCE, DISTANCE GEOMETRY AND RESTRAINED MOLECULAR-DYNAMICS
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DOI：
10.1002/j.1460-2075.1986.tb04557.x
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发表时间：
1986-10-01
期刊：
影响因子：
11.4
通讯作者：
GRONENBORN, AM
中科院分区：
文献类型：
--
作者：
CLORE, GM;NILGES, M;GRONENBORN, AM
使用度量矩阵距离几何和基于核磁共振的约束分子动力学计算相结合的方法来确定α1-腐硫素的三维溶液结构。给出了数据。实验数据包括完全序列特定的质子共振指定，一组由核Overhauser效应得出的近似质子间距离限制，27个由邻近耦合常数得出的PHI主干扭角限制，4个来自氢键的距离限制和12个来自二硫键的距离限制。最后九个收敛结构与平均坐标得到的平均结构之间的平均原子均方根差为1.5.+-。主链原子为0.1.ANG.和2.0.+-。0.1.ANG.对于所有原子。α1-腐硫素的整体形状为大写字母L，类似于克拉姆宾，较长的臂由两个大致平行的α-螺旋组成，较短的臂有一条链和一条微小的反平行的β。床单。
The determination of the three-dimensional solution structure of .alpha.1-purothionin using a combination of metric matrix distance geometry and restrained molecular dynamics calculations based on n.m.r. data is presented. The experimental data comprise complete sequence-specific proton resonance assignments, a set of 310 approximate interproton distance restraints derived from nuclear Overhauser effects, 27 .PHI. backbone torsion angle restraints derived from vicinal coupling constants, 4 distance restraints from hydrogen bonds and 12 distance restraints from disulphide bridges. The average atomic rms difference between the final nine converged structures and the mean structure obtained by averaging their coordinates is 1.5 .+-. 0.1 .ANG. for the backbone atoms and 2.0 .+-. 0.1 .ANG. for all atoms. The overall shape of .alpha.1-purothionin is that of the capital letter L, similar to that of crambin, with the longer arm comprising two approximately parallel .alpha.-helices and the shorter arm a strand and a mini anti-parallel .beta. sheet.