Macromolecule-ligand complexes structures/dynamics

The ring flipping of the trimethoxy aromatic ring mentioned above was detected by variable-temperature studies of the spectral line shape. The presence of such dynamics processes involvingthe ligand appear to be not uncommon in macromolecule-ligand complexes and the ability of NMR methods to detect such phenomena represents one distinct advantage of NMR over X-ray methods of structure determination. Relaxation measure-... 

Although the structure of the macromolecule alone is of less interest than that of the complex, in many cases a determination of the structure of the complex follows from earlier studies on the unbound macromolecule. It is thus useful to describe the approaches to structure determination of macromolecular targets. This is followed by a discussion of the dynamic aspects of protein structures in Section 3.2, before addressing the main topic of macromolecule-ligand interactions in Section 3.3. 

Ligand- macromolecule complex Stoichiometry of complex Kinetics of binding Location of interacting sites Orientation of bound ligand Structure of complex Dynamics of complex Chemical shift titration Line width, titration analysis HSQC, isotope editing NOE docking 3D/4D NMR Relaxation time measurements... 

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