Magnetic Resonance Elucidation of Molecule/Macromolecule Interaction Stereochemistry.
Abstract
our primary accomplishments were the development of software for the computer-aided structure elucidation of structural features of biological systems based on NOESY data: (a) simulating accurate theoretical NOESY spectra based on structural models, motional assumptions and NMR experiment parameters; and (b) the automated extraction of modeling constraints directly from raw NOESY data. The most recent software developments are the incorporation of model-free order parameters into NOESY simulations and the addition of routines for comparing computer-extracted distances (or cross-rates) with the expectation ranges based on the full spectrum of torsional freedom so as to generate precision estimates for NOE-distances from a single NOESY spectrum. These methods have been used to define the conformational states of a variety of polypeptide and drug molecule systems including: prostaglandin and steroid analogs, peptide hormones such as dynorphin-related peptides and GNRH analogs, rigid and flexible endothelin analogs, and a small protein allergen. The methods have also been applied to receptor-bound peptides. Nuclear Magnetic Resonance, Molecular Recognition, NOESY Spectral Simulation, Structure Refinement, Software Development.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 09, 1992
- Accession Number
- ADA253030
Entities
People
- Niels H. Andersen
Organizations
- University of Washington