title: ProBLM web server: protein and membrane placement and orientation package.
abstract: The 3D structures of membrane proteins are typically determined without the presence of a lipid bilayer. For the purpose of studying the role of membranes on the wild type characteristics of the corresponding protein, determining the position and orientation of transmembrane proteins within a membrane environment is highly desirable. Here we report a geometry-based approach to automatically insert a membrane protein with a known 3D structure into pregenerated lipid bilayer membranes with various dimensions and lipid compositions or into a pseudomembrane. The pseudomembrane is built using the Protein Nano-Object Integrator which generates a parallelepiped of user-specified dimensions made up of pseudoatoms. The pseudomembrane allows for modeling the desolvation effects while avoiding plausible errors associated with wrongly assigned protein-lipid contacts. The method is implemented into a web server, the ProBLM server, which is freely available to the biophysical community. The web server allows the user to upload a protein coordinate file and any missing residues or heavy atoms are regenerated. ProBLM then creates a combined protein-membrane complex from the given membrane protein and bilayer lipid membrane or pseudomembrane. The user is given an option to manually refine the model by manipulating the position and orientation of the protein with respect to the membrane.
authors.affiliation: Department of Computer Science, Clemson University, Clemson, SC 29634, USA ; Computational Biophysics and Bioinformatics, Department of Physics, Clemson University, Clemson, SC 29634, USA.
authors.forename: Taylor
authors.initials: T
authors.lastname: Kimmett
authors.affiliation: Computational Biophysics and Bioinformatics, Department of Physics, Clemson University, Clemson, SC 29634, USA.
authors.forename: Nicholas
authors.initials: N
authors.lastname: Smith
authors.affiliation: Computational Biophysics and Bioinformatics, Department of Physics, Clemson University, Clemson, SC 29634, USA.
authors.forename: Shawn
authors.initials: S
authors.lastname: Witham
authors.affiliation: Computational Biophysics and Bioinformatics, Department of Physics, Clemson University, Clemson, SC 29634, USA.
authors.forename: Marharyta
authors.initials: M
authors.lastname: Petukh
authors.affiliation: Department of Computer Science, Clemson University, Clemson, SC 29634, USA ; Computational Biophysics and Bioinformatics, Department of Physics, Clemson University, Clemson, SC 29634, USA.
authors.forename: Subhra
authors.initials: S
authors.lastname: Sarkar
authors.affiliation: Department of Computer Science, Clemson University, Clemson, SC 29634, USA.
authors.forename: Emil
authors.initials: E
authors.lastname: Alexov
mesh_terms: D000465:Algorithms; D000818:Animals; D002417:Cattle; D019295:Computational Biology / Q000295:instrumentation / Q000379:methods*; D030562:Databases, Protein; D004926:Escherichia coli / Q000378:metabolism; D006801:Humans; D020407:Internet; D008051:Lipid Bilayers / Q000737:chemistry; D008055:Lipids / Q000737:chemistry; D008565:Membrane Proteins / Q000737:chemistry*; D017433:Protein Structure, Secondary; D011506:Proteins; D012984:Software; D014584:User-Computer Interface
chemical_list: D008051:Lipid Bilayers; D008055:Lipids; D008565:Membrane Proteins; D011506:Proteins