Campus Units
Biochemistry, Biophysics and Molecular Biology, Roy J. Carver Department of
Document Type
Article
Publication Version
Submitted Manuscript
Publication Date
9-14-2018
Journal or Book Title
Journal of Molecular Biology
Volume
430
Issue
18, Part B
First Page
3412
Last Page
3426
DOI
10.1016/j.jmb.2018.06.022
Abstract
The flexibility of biological macromolecules is an important structural determinant of function. Unfortunately, the correlations between different motional modes are poorly captured by discrete ensemble representations. Here, we present new ways to both represent and visualize correlated interdomain motions. Interdomain motions are determined directly from residual dipolar couplings, represented as a continuous conformational distribution, and visualized using the disk-on-sphere representation. Using the disk-on-sphere representation, features of interdomain motions, including correlations, are intuitively visualized. The representation works especially well for multidomain systems with broad conformational distributions.This analysis also can be extended to multiple probability density modes, using a Bingham mixture model. We use this new paradigm to study the interdomain motions of staphylococcal protein A, which is a key virulence factorcontributing to the pathogenicity of Staphylococcus aureus. We capture the smooth transitions between important states and demonstrate the utility of continuous distribution functions for computing the reorientational components of binding thermodynamics. Such insights allow for the dissection of the dynamic structural components of functionally important intermolecular interactions.
Copyright Owner
Elsevier Ltd.
Copyright Date
2018
Language
en
File Format
application/pdf
Recommended Citation
Qi, Yang; Martin, Jeffrey W.; Barb, Adam W.; Thelot, Francois; Yan, Anthony; Donald, Bruce R.; and Oas, Terrence G., "Continuous Interdomain Orientation Distributions Reveal Components of Binding Thermodynamics" (2018). Biochemistry, Biophysics and Molecular Biology Publications. 203.
https://lib.dr.iastate.edu/bbmb_ag_pubs/203
Included in
Biochemistry Commons, Biophysics Commons, Molecular Biology Commons, Structural Biology Commons
Comments
This is a manuscript of an article published as Qi, Yang, Jeffrey W. Martin, Adam W. Barb, Francois Thelot, Anthony K. Yan, Bruce R. Donald, and Terrence G. Oas. "Continuous interdomain orientation distributions reveal components of binding thermodynamics." Journal of molecular biology 430, no. 18 (2018): 3412-3426. doi: 10.1016/j.jmb.2018.06.022. Posted with permission.