Authors: Marina Cioffi Christopher A Hunter Martin J Packer Maya J Pandya Mike P Williamson
Publish Date: 2008/11/01
Volume: 43, Issue: 1, Pages: 11-
Abstract
1H NMR complexationinduced changes in chemical shift CIS of HN protons have been used to characterize the complexes of barnase with the deoxyoligonucleotides dGC and dCGAC Quantitative shift changes are used not only to locate the most probable binding site using ringcurrent shifts but also to determine the orientation of the ligand within the binding site based on a more complete shift calculation including bond magnetic anisotropies and electric field effects For both ligands the guanine is in the same binding site cleft in the same position as identified in the crystal structure of the dCGAC complex By contrast a previous Xray crystal structure of the dGC complex showed the ligand in the mouth of the active site rather than at the guanylspecific site implying that the location may be an artifact of the crystallisation process
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