title: FoXS, FoXSDock and MultiFoXS: Single-state and multi-state structural modeling of proteins and their complexes based on SAXS profiles.
abstract: Small Angle X-ray Scattering (SAXS) is an increasingly common and useful technique for structural characterization of molecules in solution. A SAXS experiment determines the scattering intensity of a molecule as a function of spatial frequency, termed SAXS profile. Here, we describe three web servers for modeling atomic structures based on SAXS profiles. FoXS (Fast X-Ray Scattering) rapidly computes a SAXS profile of a given atomistic model and fits it to an experimental profile. FoXSDock docks two rigid protein structures based on a SAXS profile of their complex. MultiFoXS computes a population-weighted ensemble starting from a single input structure by fitting to a SAXS profile of the protein in solution. We describe the interfaces and capabilities of the servers (salilab.org/foxs), followed by demonstrating their application on Interleukin-33 (IL-33) and its primary receptor ST2.
authors.affiliation: Department of Bioengineering and Therapeutic Sciences, Department of Pharmaceutical Chemistry and California Institute for Quantitative Biosciences (QB3), University of California at San Francisco, CA 94143, USA dina.schneidman@mail.huji.ac.il.
authors.forename: Dina
authors.initials: D
authors.lastname: Schneidman-Duhovny
authors.affiliation: Molecular Biophysics & Integrated Bioimaging, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
authors.forename: Michal
authors.initials: M
authors.lastname: Hammel
authors.affiliation: Molecular Biophysics & Integrated Bioimaging, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA Department of Molecular and Cellular Oncology, The University of Texas M. D. Anderson Cancer Center, Houston, TX 77030, USA.
authors.forename: John A
authors.initials: JA
authors.lastname: Tainer
authors.affiliation: Department of Bioengineering and Therapeutic Sciences, Department of Pharmaceutical Chemistry and California Institute for Quantitative Biosciences (QB3), University of California at San Francisco, CA 94143, USA sali@salilab.org.
authors.forename: Andrej
authors.initials: A
authors.lastname: Sali
mesh_terms: D000072179:Interleukin-1 Receptor-Like 1 Protein / Q000737:chemistry; D000067596:Interleukin-33 / Q000737:chemistry; D020407:Internet; D008958:Models, Molecular; D046912:Multiprotein Complexes / Q000737:chemistry*; D011506:Proteins / Q000737:chemistry*; D053838:Scattering, Small Angle; D012984:Software; D014961:X-Ray Diffraction
chemical_list: D000072179:Interleukin-1 Receptor-Like 1 Protein; D000067596:Interleukin-33; D046912:Multiprotein Complexes; D011506:Proteins