Molecular symmetry as an aid to geometry determination in ligand protein complexes.
Published
Journal Article
Dipole-dipole couplings between pairs of spin 12 nuclei, which can be measured from NMR spectra in field-ordered media, offer useful constraints on the orientation of various fragments in molecular systems. However, the orientation of fragments relative to a molecule fixed reference frame is often key to complete structure determination. Here, we demonstrate that the symmetry properties of molecular complexes can aid in the definition of a reference frame. It is shown that a threefold rotational symmetry axis dictates the direction and symmetry of the experimentally determined order tensor for alpha-methyl-mannose in fast exchange among the three symmetry-related binding sites of mannose binding protein. This approach facilitates studies of the geometry of the ligand in the protein-ligand complex and also may provide a novel route to structure determination of a homomultimeric protein.
Full Text
Duke Authors
Cited Authors
- Al-Hashimi, HM; Bolon, PJ; Prestegard, JH
Published Date
- January 2000
Published In
Volume / Issue
- 142 / 1
Start / End Page
- 153 - 158
PubMed ID
- 10617446
Pubmed Central ID
- 10617446
International Standard Serial Number (ISSN)
- 1090-7807
Digital Object Identifier (DOI)
- 10.1006/jmre.1999.1937
Language
- eng
Conference Location
- United States