title: Molecular Models for the Core Components of the Flagellar Type-III Secretion Complex.
abstract: We show that by using a combination of computational methods, consistent three-dimensional molecular models can be proposed for the core proteins of the type-III secretion system. We employed a variety of approaches to reconcile disparate, and sometimes inconsistent, data sources into a coherent picture that for most of the proteins indicated a unique solution to the constraints. The range of difficulty spanned from the trivial (FliQ) to the difficult (FlhA and FliP). The uncertainties encountered with FlhA were largely the result of the greater number of helix packing possibilities allowed in a large protein, however, for FliP, there remains an uncertainty in how to reconcile the large displacement predicted between its two main helical hairpins and their ability to sit together happily across the bacterial membrane. As there is still no high resolution structural information on any of these proteins, we hope our predicted models may be of some use in aiding the interpretation of electron microscope images and in rationalising mutation data and experiments.
authors.affiliation: Laboratory of Computational Cell and Molecular Biology, Francis Crick Institute, 1 Midland Rd., London NW1 1AT, United Kingdom.
authors.forename: William R
authors.identifier: http://orcid.org/0000-0003-1052-293X
authors.initials: WR
authors.lastname: Taylor
authors.affiliation: Laboratory of Computational Cell and Molecular Biology, Francis Crick Institute, 1 Midland Rd., London NW1 1AT, United Kingdom.|Department of Life Sciences, Imperial College, London, United Kingdom.
authors.forename: Teige R S
authors.initials: TR
authors.lastname: Matthews-Palmer
authors.affiliation: Department of Life Sciences, Imperial College, London, United Kingdom.
authors.forename: Morgan
authors.initials: M
authors.lastname: Beeby
mesh_terms: D001426:Bacterial Proteins / Q000235:genetics / Q000378:metabolism*; D019295:Computational Biology / Q000379:methods; D030541:Databases, Genetic; D019143:Evolution, Molecular; D005407:Flagella / Q000378:metabolism*; D008954:Models, Biological; D008958:Models, Molecular; D046912:Multiprotein Complexes / Q000737:chemistry / Q000378:metabolism*; D013329:Structure-Activity Relationship; D000069296:Type III Secretion Systems; D064878:Web Browser
chemical_list: D001426:Bacterial Proteins; D046912:Multiprotein Complexes; D000069296:Type III Secretion Systems