Protein structure determination from NMR chemical shifts

• DOI: 10.1073/pnas.0610313104
• Publication Date: 2007-05-30T01:34:08Z
• Authors: Andrea Cavalli; Xavier Salvatella; Christopher M. Do...; Michele Vendruscolo
• Keywords: Chemical shift; Angstrom; Structural Biology; Structural genomics

NMR spectroscopy plays a major role in the determination of structures and dynamics proteins other biological macromolecules. Chemical shifts are most readily accurately measurable parameters, they reflect with great specificity conformations native nonnative states proteins. We show, using 11 examples representative structural classes containing up to 123 residues, that it is possible use chemical as restraints combination conventional molecular mechanics force field determine at resolution 2 Å or better. This strategy should be widely applicable and, subject further development, will enable quantitative analysis carried out address range complex problems not accessible current techniques.