Abstract:
:X-ray crystallography and NMR can provide detailed structural information of protein-protein complexes, but technical problems make their application challenging in the high-throughput regime. Other methods such as small-angle X-ray scattering (SAXS) are more promising for large-scale application, but at the cost of lower resolution, which is a problem that can be solved by complementing SAXS data with theoretical simulations. Here, we propose a novel strategy that combines SAXS data and accurate protein-protein docking simulations. The approach has been benchmarked on a large pool of known structures with synthetic SAXS data, and on three experimental examples. The combined approach (pyDockSAXS) provided a significantly better success rate (43% for the top 10 predictions) than either of the two methods alone. Further analysis of the influence of different docking parameters made it possible to increase the success rates for specific cases, and to define guidelines for improving the data-driven protein-protein docking protocols.
journal_name
J Mol Bioljournal_title
Journal of molecular biologyauthors
Pons C,D'Abramo M,Svergun DI,Orozco M,Bernadó P,Fernández-Recio Jdoi
10.1016/j.jmb.2010.08.029subject
Has Abstractpub_date
2010-10-22 00:00:00pages
217-30issue
2eissn
0022-2836issn
1089-8638pii
S0022-2836(10)00891-0journal_volume
403pub_type
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