期刊
JOURNAL OF MAGNETIC RESONANCE
卷 203, 期 1, 页码 1-10出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jmr.2009.11.015
关键词
STD; GEM; GEM-CRL; CORCEMA-ST; TreR; Trehalose; Jacalin
资金
- Deutschen Akademischen Auistausch Dienst
- Kolner Gymnasial -und Stiftungsfonds
- Biotechnology and Biological Sciences Research Council [BB/C510824/1, BB/E004350/1, EGA17763] Funding Source: researchfish
- Engineering and Physical Sciences Research Council [EP/D023335/1, GR/T26542/01, EP/E000614/1, EP/G026688/1, EP/D023343/1] Funding Source: researchfish
- BBSRC [BB/E004350/1] Funding Source: UKRI
- EPSRC [EP/G026688/1, EP/E000614/1] Funding Source: UKRI
In the application of saturation transfer difference (STD) experiments to the study of protein-ligand interactions, the relaxation of the ligand is one of the major influences on the expert mentally observed STD factors, making interpretation of these difficult when attempting to define a group epitope map (GEM) In this paper, we describe a simplification of the relaxation matrix that may be applied under specified experimental conditions, which results in a simplified equation reflecting the directly transferred magnetisation rate from the protein onto the ligand. defined as the summation over the whole protein of the protein-ligand cross-relaxation Multiplied by with the fractional saturation of the protein protons In this, the relaxation of the ligand IS accounted for Implicitly by inclusion Of the experimentally determined longitudinal relaxation rates The conditions under which this group epitope mapping considering relaxation of the ligand (GEM-CRL) can be applied were tested oil a theoretical model system, which demonstrated only minor deviations from that predicted by the full relaxation matrix calculations (CORCEMA-ST) [7] Furthermore. CORCEMA-ST calculations of two protein-saccharide complexes (Jacalin and TreR) with known crystal structures were performed and compared with experimental GEM-CRI. data It Could be shown that the GEM-CRL methodology IS Superior to the classical group epitope mapping approach Currently used for defining ligand-protein proximities GEM-CRI. is also useful for the interpretation of CORCEMA-ST results, because the transferred magnetisation rate provides an additional parameter for the comparison between measured and calculated values The independence of this parameter from the above mentioned factors can thereby enhance the value of CORCEMA-ST calculations (C) 2009 Elsevier Inc All rights reserved
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