Methyl group assignment using pseudocontact shifts with PARAssign.
Methyl group assignment using pseudocontact shifts with PARAssign.
复制标题
DOI：
10.1007/s10858-017-0136-3
复制
发表时间：
2017-12
影响因子：
2.7
通讯作者：
Ubbink M
中科院分区：
文献类型：
--
作者：
Lescanne M;Skinner SP;Blok A;Timmer M;Cerofolini L;Fragai M;Luchinat C;Ubbink M
一个新版本的程序PARAssign已被评估为在25 kDa的蛋白质中的亮氨酸，异亮氨酸和缬氨酸中的76个甲基的NMR共振的分配，仅使用的蛋白质的结构和pseudocontact位移（PCS）产生的镧系元素标签在多达三个连接位点。可靠分配的数量在很大程度上取决于两个因素。顺磁中心磁化率张量的主轴不应平行，以避免相关PCS。其次，顺磁性样品光谱中可以与反磁性对应物配对的共振分数对于分配至关重要。利用来自两个标签位置的数据，可以获得60%的甲基的可靠分配，并且对于许多剩余的共振，可能的分配的数量限于两个或三个。使用单个标签，可以获得标签附近具有大PCS的甲基的可靠分配。它的结论是，分配的甲基基团共振顺磁标记可以是特别有用的结合一些额外的数据，如从诱变或NOE为基础的实验。讨论了PCS生成标签的最佳分配结果的方法。本文的在线版本（doi：10.1007/s10858-017-0136-3）包含补充材料，可供授权用户使用。
A new version of the program PARAssign has been evaluated for assignment of NMR resonances of the 76 methyl groups in leucines, isoleucines and valines in a 25 kDa protein, using only the structure of the protein and pseudocontact shifts (PCS) generated with a lanthanoid tag at up to three attachment sites. The number of reliable assignments depends strongly on two factors. The principle axes of the magnetic susceptibility tensors of the paramagnetic centers should not be parallel so as to avoid correlated PCS. Second, the fraction of resonances in the spectrum of a paramagnetic sample that can be paired with the diamagnetic counterparts is critical for the assignment. With the data from two tag positions a reliable assignment could be obtained for 60% of the methyl groups and for many of the remaining resonances the number of possible assignments is limited to two or three. With a single tag, reliable assignments can be obtained for methyl groups with large PCS near the tag. It is concluded that assignment of methyl group resonances by paramagnetic tagging can be particularly useful in combination with some additional data, such as from mutagenesis or NOE-based experiments. Approaches to yield the best assignment results with PCS generating tags are discussed. The online version of this article (doi:10.1007/s10858-017-0136-3) contains supplementary material, which is available to authorized users.
登录
查看更多内容
ATP 水解机制和人类热休克蛋白激活的结构见解 90
影响因子：
3.7
作者：
Li, Jian;Sun, Lihua;He, Jianhua
通讯作者：
He, Jianhua
影响因子：
2.7
作者：
Miyanoiri, Yohei;Ishida, Yojiro;Kainosho, Masatsune
通讯作者：
Kainosho, Masatsune
影响因子：
2.7
作者：
Amero, Carlos;Dura, M. Asuncion;Boisbouvier, Jerome
通讯作者：
Boisbouvier, Jerome
影响因子：
2.7
作者：
DELAGLIO, F;GRZESIEK, S;BAX, A
通讯作者：
BAX, A
影响因子：
2.7
作者：
Schmitz, Christophe;Stanton-Cook, Mitchell J.;Huber, Thomas
通讯作者：
Huber, Thomas