title: Structural characterization of protein-protein complexes by integrating computational docking with small-angle scattering data.
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.
authors.affiliation: Life Sciences Department, Barcelona Supercomputing Center, Barcelona 08034, Spain.
authors.forename: Carles
authors.initials: C
authors.lastname: Pons
authors.forename: Marco
authors.initials: M
authors.lastname: D'Abramo
authors.forename: Dmitri I
authors.initials: DI
authors.lastname: Svergun
authors.forename: Modesto
authors.initials: M
authors.lastname: Orozco
authors.forename: Pau
authors.initials: P
authors.lastname: Bernadó
authors.forename: Juan
authors.initials: J
authors.lastname: Fernández-Recio
mesh_terms: D008967:Molecular Biology / Q000379:methods*; D056004:Molecular Dynamics Simulation; D025941:Protein Interaction Mapping; D055503:Protein Multimerization; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism*; D053838:Scattering, Small Angle
chemical_list: D011506:Proteins