Solute Structure Determination

The solution structure determination of iron-sulfur proteins is feasible in most cases. To achieve this result, it is necessary to have enough structural constraints to make it possible to obtain a family of conformers with similar folding from many randomly generated structures (95). 

Fernandez C, Wuthrich K (2003) NMR solution structure determination of membrane proteins reconstituted in detergent micelles. FEBS Lett 555 144-150... 

Keywords Powder diffraction Molecular solids Organic crystals Crystal structure Direct space Structure solution Structure determination... 

Otter, A., Scott, P. G., and Kotovych, G. (1988). Type-I collagen a-lchain C-telopep-tide—Solution structure determined by 600 MHz proton NMR spectroscopy and implications for its role in collagen fibrillogenesis. Biochemistry 27, 3560-3567. 

Band L, Bertini 1, Bruschi M, Sompompisut P, Turano P. A NMR characterization and solution structure determination of the... 

E. T. Mollova and A. Pardi, NMR Solution Structure Determination of RNAs , p. 298... 

R91 I. Bertini, J, Faraone-Mennella, C. Luchinat and A. Rosato, The Use of the Electron-Nucleus Hyperfine Interaction for Solution Structure Determination , p. 1 vol. 560,2000... 

R542 N. J. Skelton and W. J. Chazin, Solution Structure Determination of Proteins by Nuclear Magnetic Resonance Spectroscopy , Drugs Pharm. Sci., 2000,101, 683... 

R595 H. Zhou, A. Vermeulen, F. M. Jucker and A. Pardi, Incorporating Residual Dipolar Couplings into the NMR Solution Structure Determination of Nucleic Acids , Biopolymers, 1999-2000, 52, 168... 

Jourdan, M., Garda, J., Defrancq, E., Kotera, M., and Lhomme, J. (1999) 2 -Deoxyribonolactone lesion in DNA refined solution structure determined hy nuclear magnetic resonance and molecular modeling. Biochemistry, 38, 3985-3995. 

Solution structure determination essentially relies on NMR data, via either a classical analysis of the number of signals and of their chemical shifts with the help of two-dimensional COSY, NOESY, and NOEDIF measurements, or the more sophisticated investigation of both lanthanide-induced shifts (LIS) and relaxation times (LIR). When the major species in solution is the heterobimetallic helicate, analysis of the... 

An important component of the split method is deconvolution. The library formed by these methods will be a mixture, and when the mixture must be tested in solution, structure determination can be very difficult. An example of deconvolution is shown in Figure 10.30 for a molecule with four variable substituents (A-D). If there are five different possibilities for each substituent, the total library consists of 5" = 625 compounds. In the first deconvolution, 25 sublibraries are synthesized, each containing 25 compounds where the substituents A and B are defined. Using a predetermined measure of activity (which compounds are being targeted), the most active sublibrary contains the optimal combination of substituents A and B, A B in Figure 10.30. Based on this, five further sublibraries in the form A bIc C " are prepared, each containing five... 

P. D. Thomas, V. J. Basus, and T. L. James, Proc. Natl. Acad. Sci. U.S.A., 88, 1237 (1991). Protein Solution Structure Determination Using Distances from Two-Dimensional Nuclear Overhauser Effect Experiments Effect of Approximations on the Accuracy of Derived Structures. 

R 121 J.M. Nocek, K. Huang and B.M. Hoffman, An Approach to NMR Treatment of Structural Perturbation in Paramagnetic Proteins too Big for Solution Structure Determination , p. 227 R 122 I. Bertini, F. Capozzi and C. Luchinat, Electronic Isomerism in Oxidized High-Potential Iron-Sulfur Proteins Revisited , p. 272 R 123 C.O. Fernandez and A.J. Vila, Paramagnetic NMR of Electron Transfer Copper Proteins , p. 287 Vol. 859, 2003 Oriental Foods and Herbs... 

R 391 C. Fernandez and K. Wuethrich, NMR Solution Structure Determination of Membrane Proteins Reconstituted in Detergent Micelles , FEBS Lett., 2003,555,144... 

In a review, Nocek et al discuss the use of proton pseudocontact chemical shift data to analyse structural perturbations in proteins that are too large for solution structure determination. The discussion focuses on oxygenated and deoxygenated states of hemoglobin. 

G. Guichard, A. Violette, G. Chassaing, E. Miclet, Solution structure determination of oHgoureas using methylene spin state selective NMR at C natural abundance, Magn. Reson. Chem. 46 (2008) 918-924. 

With respect to MMOH (Figure 5) there has been one report dealing with product binding to the Fe(III)Fe(III) as well as to the mixed-valence diiron sites of the enzyme and probing the structural aspects by proton, deuteron and F ENDOR spectroscopy of the nuclei of the products ethanol and trifluoro-ethanol. The results were taken to show that the structures determined for single crystals into which alcohols were introduced by diffusion were indeed the same as the solution structures determined in the ENDOR study. ... 

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