
Abstract Membrane proteins are among the most challenging systems to study with experimental structural biology techniques. The increased number of deposited structures of membrane proteins has opened the route to modeling their complexes by methods such as docking. Here, we present an integrative computational protocol for the modeling of membrane-associated protein assemblies. The information encoded by the membrane is represented by artificial beads, which allow targeting of the docking toward the binding-competent regions. It combines efficient, artificial intelligence-based rigid-body docking by LightDock with a flexible final refinement with HADDOCK to remove potential clashes at the interface. We demonstrate the performance of this protocol on eighteen membrane-associated complexes, whose interface lies between the membrane and either the cytosolic or periplasmic regions. In addition, we provide a comparison to another state-of-the-art docking software, ZDOCK. This protocol should shed light on the still dark fraction of the interactome consisting of membrane proteins.
Protein Conformation, Science, General Biochemistry,Genetics and Molecular Biology, Q, General Physics and Astronomy, Computational Biology, Membrane Proteins, Reproducibility of Results, General Chemistry, Article, Molecular Docking Simulation, Databases, Protein, Algorithms, Software, Protein Binding
Protein Conformation, Science, General Biochemistry,Genetics and Molecular Biology, Q, General Physics and Astronomy, Computational Biology, Membrane Proteins, Reproducibility of Results, General Chemistry, Article, Molecular Docking Simulation, Databases, Protein, Algorithms, Software, Protein Binding
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