High-resolution solution structure of reduced French bean plastocyanin and comparison with the crystal structure of poplar plastocyanin.
High-resolution solution structure of reduced French bean plastocyanin and comparison with the crystal structure of poplar plastocyanin.
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还原法国豆质体蓝素的高分辨率溶液结构以及与杨树质体蓝素晶体结构的比较。
DOI：
10.1016/0022-2836(91)80071-2
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发表时间：
1991
影响因子：
5.6
通讯作者：
Wright,PE
中科院分区：
文献类型：
--
作者：
Moore,JM;Lepre,CA;Gippert,GP;Chazin,WJ;Case,DA;Wright,PE
利用核磁共振波谱获得的约束条件，采用距离几何和约束分子动力学方法测定了法国豆叶中还原性质体青素的三维溶液结构。总共使用了1244个实验约束，其中距离约束1120个，二面角约束103个，氢键约束21个。对26个亚甲基和11个缬氨酸的甲基进行了立体定位。约束动力学计算中包含了铜配位的附加约束。所有主链重原子的平均原子均方根偏差为0·45 Å，侧链重原子的平均原子均方根偏差为1·08 Å。法国豆质体青素在溶液中采用β-三明治结构，与还原杨树质体青素的x射线结构相似；所有主链重原子的16nm结构与x射线结构的平均原子均方根差为0·76 Å。构成法国豆质体青素疏水核心的侧链的构象是非常明确的。在溶液中分布于单角的47个保守残基中，43个在x射线结构中具有相同的旋光体。许多表面侧链在溶液中采用高度优选的构象，尽管3j αβ偶联常数通常表明某种程度的构象平均。在质体青素的溶液结构和晶体结构中，一些表面侧链是无序的。溶液侧链无序度与x射线结构侧链温度因子之间存在显著的相关性。侧链形成一个独特的酸性表面区域，被认为对结合其他电子转移蛋白很重要，似乎是无序的。在超过60%的核磁共振结构中，50个主酰胺质子与羰基形成氢键；其中45个酰胺质子与溶剂中的氘核缓慢交换。侧链和主链原子之间形成10个氢键，其中8个与质子交换减少有关。在法国豆质体青素中形成的60个氢键中，有56个发生在杨树蛋白的x射线结构中；两个缺失的氢键由于突变而缺失。对高度受限的核磁共振结构的分子动力学改进似乎可以精确地预测氢键的模式。
The three-dimensional solution structure of reduced (CuI) plastocyanin from French bean leaves has been determined by distance geometry and restrained molecular dynamics methods using constraints obtained from1H n.m.r. (nuclear magnetic resonance) spectroscopy. A total of 1244 experimental constraints were used, including 1120 distance constraints, 103 dihedral angle constraints and 21 hydrogen bond constraints. Stereospecific assignments were made for 26 methylene groups and the methyls of 11 valines. Additional constraints on copper co-ordination were included in the restrained dynamics calculations. The structures are well defined with average atomic root-mean-square deviations from the mean of 0·45 Å for all backbone heavy atoms and 1·08 Å for side-chain heavy atoms. French bean plastocyanin adopts a β-sandwich structure in solution that is similar to the X-ray structure of reduced poplar plastocyanin; the average atomic root-mean-square difference between 16 n.m.r. structures and the X-ray structure is 0·76 Å for all backbone heavy atoms. The conformations of the side-chains that constitute the hydrophobic core of French bean plastocyanin are very well defined. Of 47 conserved residues that populate a singleχ1angle in solution, 43 have the same rotamer in the X-ray structure. Many surface side-chains adopt highly preferred conformations in solution, although the3Jαβcoupling constants often indicate some degree of conformational averaging. Some surface side-chains are disordered in both the solution and crystal structures of plastocyanin. There is a striking correlation between measures of side-chain disorder in solution and side-chain temperature factors in the X-ray structure. Side-chains that form a distinctive acidic surface region, believed to be important in binding other electron transfer proteins, appear to be disordered. Fifty backbone amide protons form hydrogen bonds to carbonyls in more than 60% of the n.m.r. structures; 45 of these amide protons exchange slowly with solvent deuterons. Ten hydrogen bonds are formed between side-chain and backbone atoms, eight of which are correlated with decreased proton exchange. Of the 60 hydrogen bonds formed in French bean plastocyanin, 56 occur in the X-ray structure of the poplar protein; two of the missing hydrogen bonds are absent as a result of mutations. It appears that molecular dynamics refinement of highly constrained n.m.r. structures allows accurate prediction of the pattern of hydrogen bonding.
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法国豆质体蓝素的 1H 核磁共振谱的完整分配。
影响因子：
5.6
作者：
Chazin,WJ;Wright,PE
通讯作者：
Wright,PE
质体蓝蛋白上的电子转移试剂结合位点
影响因子：
64.8
作者：
D. Cookson;M. Hayes;P. Wright
通讯作者：
P. Wright
绿藻斜生栅藻质体蓝素的三维溶液结构。
DOI：
10.1126/science.3353725
发表时间：
1988
期刊：
Science (New York, N.Y.)
影响因子：
--
作者：
Moore,JM;Case,DA;Chazin,WJ;Gippert,GP;Havel,TF;Powls,R;Wright,PE
通讯作者：
Wright,PE
同源蛋白质中侧链方向的分析。
影响因子：
5.6
作者：
N. Summers;William D. Carlson;M. Karplus
通讯作者：
M. Karplus
质体蓝素与无机电子转移试剂铬(II)类似物相互作用的核磁共振研究。
DOI：
10.1016/0005-2728(80)90230-3
发表时间：
1980
期刊：
Biochimica et biophysica acta
影响因子：
--
作者：
D. Cookson;M. Hayes;P. Wright
通讯作者：
P. Wright