title: Comparative docking studies on ligand binding to the multispecific antibodies IgE-La2 and IgE-Lb4.
abstract: A large comparative study is presented in which the binding of approximately 30 different ligands to two IgE antibodies (La2 and Lb4) is analyzed by means of an automated-docking procedure based on simulated annealing. The method is able to reproduce experimentally verified binding orientations, as shown by application to the Ig-AN02-hapten complex. The main address of the study is to investigate the concept of antibody multispecificity. Problems and usefulness of docking in this context are discussed. The results indicate reasons for multispecific binding properties and how they can be understood from the topology of the binding site. Though similar in general behaviour, the two antibodies show interesting differences in their binding characteristics. The binding sites of both antibodies are described and the main interacting residues revealed.
authors.affiliation: Theoretical Chemistry Department, University of Innsbruck, Austria.
authors.forename: C A
authors.initials: CA
authors.lastname: Sotriffer
authors.forename: R H
authors.initials: RH
authors.lastname: Winger
authors.forename: K R
authors.initials: KR
authors.lastname: Liedl
authors.forename: B M
authors.initials: BM
authors.lastname: Rode
authors.forename: J M
authors.initials: JM
authors.lastname: Varga
mesh_terms: D000918:Antibody Specificity; D000937:Antigen-Antibody Reactions; D001665:Binding Sites; D001666:Binding Sites, Antibody; D003198:Computer Simulation; D006241:Haptens / Q000737:chemistry / Q000378:metabolism*; D007073:Immunoglobulin E / Q000276:immunology / Q000378:metabolism*; D008024:Ligands; D008958:Models, Molecular; D015394:Molecular Structure; D011485:Protein Binding
chemical_list: D006241:Haptens; D008024:Ligands; D007073:Immunoglobulin E