Related ArticlesToward direct determination of conformations of protein building units from multidimensional NMR experiments part II: a theoretical case study of formyl-L-valine amide.
Chemistry. 2001 Mar 2;7(5):1069-83
Authors: Perczel A, Császár AG
Chemical shielding anisotropy tensors have been determined for all twenty-seven characteristic conformers of For-L-Val-NH2 using the GIAO-RHF formalism with the 6-31 + G* and TZ2P basis sets. The individual chemical shifts and their conformational averages have been compared to their experimental counterparts taken from the BioMagnetic Resonance Bank (BMRB). At the highest level of theory applied, for all nuclei but the amide proton, deviations between statistically averaged theoretical and experimental chemical shifts are as low as 1-3%. Correlated chemical shift plots of selected nuclei, as function of the respective phi, psi, chi1, and chi2 torsional angles, have been generated. On two-dimensional chemical shift-chemical shift plots, for example, 1H(NH)-15N(NH) and 15N(NH)-13Calpha, regions corresponding to major conformational clusters have been identified, providing a basis for the quantitative identification of conformers from NMR shift data. Experimental NMR resonances of nuclei of valine residues have been deduced from 18 selected proteins, resulting in 93 1Halpha-13Calpha chemical shift pairs. These experimental results have been compared to relevant ab initio values revealing remarkable correlation between the two sets of data. Correlations of 1Halpha and 13Calpha values with backbone conformational parameters (phi and psi) have also been found for all pairs (e.g. 1Halpha/phi and 13Calpha/phi) but 1Halpha/psi. Overall, the appealing idea of establishing backbone folding of proteins by employing chemical shift information alone, obtained from selected multiple-pulse NMR experiments (e.g. 2D-HSQC, 2D-HMQC, and 3D-HNCA), has received further support.
Direct NMR Observationand pKa Determination of the Asp102 Side Chain in a SerineProtease
Direct NMR Observationand pKa Determination of the Asp102 Side Chain in a SerineProtease
Paul Everill, James L. Sudmeier and William W. Bachovchin
http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/ja210091q/aop/images/medium/ja-2011-10091q_0008.gif
Journal of the American Chemical Society
DOI: 10.1021/ja210091q
http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA
http://feeds.feedburner.com/~r/acs/jacsat/~4/k51DxgP9CaI
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High-Pressure Protein Crystallography and NMR to Explore Protein Conformations.
High-Pressure Protein Crystallography and NMR to Explore Protein Conformations.
High-Pressure Protein Crystallography and NMR to Explore Protein Conformations.
Annu Rev Biophys. 2010 Jul 21;
Authors: Collins MD, Kim CU, Gruner SM
High-pressure methods for solving protein structures by X-ray crystallography and NMR are maturing. These techniques are beginning to impact our understanding of thermodynamic and structural features that define not only the protein's native conformation, but also the higher free energy conformations. The ability of...
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[NMR paper] Direct determination of the interleukin-6 binding epitope of the interleukin-6 recept
Direct determination of the interleukin-6 binding epitope of the interleukin-6 receptor by NMR spectroscopy.
Related Articles Direct determination of the interleukin-6 binding epitope of the interleukin-6 receptor by NMR spectroscopy.
J Biol Chem. 2004 Jan 2;279(1):571-6
Authors: Schwantner A, Dingley AJ, Ozbek S, Rose-John S, Grötzinger J
All cytokines belonging to the interleukin-6 (IL-6)-type family of cytokines utilize receptors that have a modular build of several immunoglobulin-like and fibronectin type III-like domains. Characteristic...
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[NMR paper] Active conformations of glycosaminoglycans. NMR determination of the conformation of
Active conformations of glycosaminoglycans. NMR determination of the conformation of heparin sequences complexed with antithrombin and fibroblast growth factors in solution.
Related Articles Active conformations of glycosaminoglycans. NMR determination of the conformation of heparin sequences complexed with antithrombin and fibroblast growth factors in solution.
Semin Thromb Hemost. 2002 Aug;28(4):325-34
Authors: Hricovíni M, Guerrini M, Bisio A, Torri G, Naggi A, Casu B
Binding to proteins usually induces perturbation of nuclear magnetic...
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[NMR paper] Determination of solution conformations of PrP106-126, a neurotoxic fragment of prion
Determination of solution conformations of PrP106-126, a neurotoxic fragment of prion protein, by 1H NMR and restrained molecular dynamics.
Related Articles Determination of solution conformations of PrP106-126, a neurotoxic fragment of prion protein, by 1H NMR and restrained molecular dynamics.
Eur J Biochem. 1999 Dec;266(3):1192-201
Authors: Ragg E, Tagliavini F, Malesani P, Monticelli L, Bugiani O, Forloni G, Salmona M
Experimental two-dimensional 1H NMR data have been obtained for PrP106-128 under the following solvent conditions:...
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[NMR paper] Direct determination of changes of interdomain orientation on ligation: use of the or
Direct determination of changes of interdomain orientation on ligation: use of the orientational dependence of 15N NMR relaxation in Abl SH(32).
Related Articles Direct determination of changes of interdomain orientation on ligation: use of the orientational dependence of 15N NMR relaxation in Abl SH(32).
Biochemistry. 1999 Aug 10;38(32):10225-30
Authors: Fushman D, Xu R, Cowburn D
The relative orientation and motions of domains within many proteins are key to the control of multivalent recognition, or the assembly of protein-based cellular...
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[Stan NMR blog] Systems of Units of Measurements
Systems of Units of Measurements
Collection of references and links to measurement units.
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[Stan NMR blog] Tables of SI Units and Prefixes
Tables of SI Units and Prefixes
Includes basic, derived, accepted and deprecated units.
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