Auto-FACE: an NMR based binding site mapping program for fast chemical exchange protein-ligand systems.

ABSTRACT:

Background

Nuclear Magnetic Resonance (NMR) spectroscopy offers a variety of experiments to study protein-ligand interactions at atomic resolution. Among these experiments, 15N Heteronuclear Single Quantum Correlation (HSQC)experiment is simple, less time consuming and highly informative in mapping the binding site of the ligand. The interpretation of 15N HSQC becomes ambiguous when the chemical shift perturbations are caused by non-specific interactions like allosteric changes and local structural rearrangement. Under such cases, detailed chemical exchange analysis based on chemical shift perturbation will assist in locating the binding site accurately.

Methodology/principal findings

We have automated the mapping of binding sites for fast chemical exchange systems using inf

SUBMITTER: Krishnamoorthy J 

PROVIDER: S-EPMC2823773 | biostudies-literature | 2010 Feb

REPOSITORIES: biostudies-literature