title: Mcg light chain dimer as a model system for ligand design: a docking study.
abstract: Mcg light chain dimer has been extensively studied by crystallography and peptide binding studies to investigate its peptide cross-reactivity as well as to use it as a model system for designing space filling peptide ligands. Here we extend these investigations by utilizing automated docking. Mcg light chain dimer is an ideal model system for such study due to the availability of experimental data for both the native structure and the 14 complexes with various peptide ligands. We show the ability of the docking approach to reproduce the experimental structures and discuss the limitations associated with such outcomes. We demonstrate the usefulness of the docking approach in generating structural information otherwise not available from the experiment.
authors.affiliation: Victorian College of Pharmacy, Monash University, Parkville, Victoria, Australia. elizabeth.yuriev@vcp.monash.edu.au
authors.forename: Elizabeth
authors.initials: E
authors.lastname: Yuriev
authors.forename: Paul A
authors.initials: PA
authors.lastname: Ramsland
mesh_terms: D001666:Binding Sites, Antibody; D020650:Combinatorial Chemistry Techniques; D018360:Crystallography, X-Ray; D019281:Dimerization; D015195:Drug Design; D006801:Humans; D007147:Immunoglobulin Light Chains / Q000737:chemistry* / Q000378:metabolism*; D066298:In Vitro Techniques; D008024:Ligands; D008958:Models, Molecular; D010455:Peptides / Q000737:chemistry / Q000378:metabolism
chemical_list: D007147:Immunoglobulin Light Chains; D008024:Ligands; D010455:Peptides