Weber P L, Morrison R, Hare D
Smith Kline & French Laboratories, Research and Development Division, King of Prussia, PA 19406-0939.
J Mol Biol. 1988 Nov 20;204(2):483-7. doi: 10.1016/0022-2836(88)90589-x.
Stereo-specific 1H nuclear magnetic resonance assignments can be obtained following distance geometry structure calculations. The key to this method is to allow stereo-related atoms or methyls to float between pro-R and pro-S configurations, the final configuration being determined by the experimental constraints. Resonances from stereo-related pairs are given initial random assignments (either pro-R or pro-S) for identifying nuclear Overhauser effects (NOEs). A list of distance constraints using these assignments is compiled and a series of structures calculated where the chirality of non-C alpha chiral centers is not constrained; no pseudoatom corrections are required. Calculated structures are both locally and globally well-determined since the assignments rely upon the structure determination rather than the structure quality relying upon stereo-specific assignments. The method represents a global approach to determining stereo-specific assignments versus previously reported methods where only intraresidue NOEs and J-coupling information are used.
在距离几何结构计算之后，可以获得立体特异性的1H核磁共振归属。该方法的关键是允许与立体相关的原子或甲基在R-前手性和S-前手性构型之间浮动，最终构型由实验约束条件确定。来自与立体相关对的共振被赋予初始随机归属（R-前手性或S-前手性）以识别核Overhauser效应（NOE）。使用这些归属编制距离约束列表，并计算一系列结构，其中非Cα手性中心的手性不受约束；不需要伪原子校正。由于归属依赖于结构确定，而不是结构质量依赖于立体特异性归属，因此计算得到的结构在局部和全局上都得到了很好的确定。该方法代表了一种确定立体特异性归属的全局方法，与之前报道的仅使用残基内NOE和J耦合信息的方法不同。
