Combining automated peak tracking in SAR by NMR with structure-based backbone assignment from 15N-NOESY.

ABSTRACT:

Background

Chemical shift mapping is an important technique in NMR-based drug screening for identifying the atoms of a target protein that potentially bind to a drug molecule upon the molecule's introduction in increasing concentrations. The goal is to obtain a mapping of peaks with known residue assignment from the reference spectrum of the unbound protein to peaks with unknown assignment in the target spectrum of the bound protein. Although a series of perturbed spectra help to trace a path from reference peaks to target peaks, a one-to-one mapping generally is not possible, especially for large proteins, due to errors, such as noise peaks, missing peaks, missing but then reappearing, overlapped, and new peaks not associated with any peaks in the reference. Due to these difficult

SUBMITTER: Jang R 

PROVIDER: S-EPMC3402924 | biostudies-literature | 2012 Mar

REPOSITORIES: biostudies-literature