Dynamic aspects of pressure and temperature-stabilized intermediates of
outer surface protein A
Abstract
Structural characterization of alternatively folded and partially
disordered protein conformations remains challenging. Outer surface
protein A (OspA) is a pivotal protein in Borrelia infection, which is
the etiological agent of Lyme disease. OspA exists in equilibrium with
intermediate conformations, in which the central and the C-terminal
regions of the protein have lower stabilities than the N-terminal. Here,
we characterize pressure- and temperature-stabilized intermediates of
OspA by nuclear magnetic resonance spectroscopy combined with
paramagnetic relaxation enhancement (PRE). We found that the C-terminal
region of the intermediate was partially disordered; however, it retains
weak specific contact with the N-terminal region, owing to a twist of
the central β-sheet and increased flexibility in the polypeptide chain.
The disordered C-terminal region of the pressure-stabilized intermediate
was more compact than that of the temperature-stabilized form. Further,
molecular dynamics simulation demonstrated that temperature-induced
disordering of the β-sheet was initiated at the C-terminal region and
continued through to the central region. An ensemble of simulation
snapshots qualitatively described the PRE data from the intermediate and
indicated that the intermediate structures of OspA may expose tick
receptor-binding sites more readily than does the basic folded
conformation.