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Protein-ligand structure determination with the NMR molecular replacement tool, NMR2.
Journal of Biomolecular NMR ( IF 2.7 ) Pub Date : 2020-07-03 , DOI: 10.1007/s10858-020-00324-y
Julien Orts 1 , Roland Riek 1
Affiliation  

We recently reported on a new method called NMR Molecular Replacement that efficiently derives the structure of a protein—ligand complex at the interaction site. The method was successfully applied to high and low affinity complexes covering ligands from peptides to small molecules. The algorithm used in the NMR Molecular Replacement program has until now not been described in detail. Here, we present a complete description of the NMR Molecular Replacement implementation as well as several new features that further reduce the time required for structure elucidation.



中文翻译:

使用NMR分子替代工具NMR2进行蛋白质-配体结构测定。

我们最近报道了一种称为NMR分子置换的新方法,该方法可有效地在相互作用位点推导蛋白质-配体复合物的结构。该方法已成功应用于覆盖肽到小分子配体的高和低亲和力复合物。迄今为止,尚未详细描述NMR分子置换程序中使用的算法。在这里,我们对NMR分子置换的实现方法进行了完整描述,并提供了一些新功能,这些新功能进一步减少了结构阐明所需的时间。

更新日期:2020-07-03
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