Molecular symmetry as an aid to geometry determination in ligand protein complexes.


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


  • eng

Conference Location

  • United States