Journal
JOURNAL OF MOLECULAR BIOLOGY
Volume 403, Issue 2, Pages 217-230Publisher
ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jmb.2010.08.029
Keywords
protein-protein interactions; docking; small-angle X-ray scattering; protein complex structure; binding energy
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Funding
- MICINN [BIO2008-02882, BIO2009-10964]
- Spanish Ministry of Education-FEDER [BIO2007-63458]
- Fundacion Marcelino Botin
- Spanish Ministry of Education
- HFSP [RGP 55/2006]
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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. (C) 2010 Elsevier Ltd. All rights reserved.
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