Modeling of Hidden Structures Using Sparse Chemical Shift Data from NMR Relaxation Dispersion.

ABSTRACT: NMR relaxation dispersion measurements report on conformational changes occurring on the μs-ms timescale. Chemical shift information derived from relaxation dispersion can be used to generate structural models of weakly populated alternative conformational states. Current methods to obtain such models rely on determining the signs of chemical shift changes between the conformational states, which are difficult to obtain in many situations. Here, we use a "sample and select" method to generate relevant structural models of alternative conformations of the C-terminal-associated region of Escherichia coli dihydrofolate reductase (DHFR), using only unsigned chemical shift changes for backbone amides and carbonyls (¹H, ¹⁵N, and ¹³C'). We find that CS-Rosetta sam

SUBMITTER: Fenwick RB 

PROVIDER: S-EPMC7840400 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature