Antibody-ligand docking: Insights into peptide-carbohydrate mimicry
MetadataShow full item record
Despite the enormous clinical importance for xenotransplantation, very little is known about the 3D structural basis for natural antibody recognition of the major carbohydrate xenoantigen, its derivatives and their peptide counterparts. Fundamentally, understanding the nature of peptide-carbohydrate cross-reactivity is necessary to allow a rational design of useful inhibitors. To satisfy this need, we have initiated a project to investigate the structural aspects of antibody recognition of carbohydrate xenoantigens and their peptide mimics by molecular docking. We aim to analyse critical ligand-protein interactions with a focus on identifying the degree of structural carbohydrate mimicry exhibited by peptide ligands. In this paper, we present docking simulations of complexes between a prototypical xenoreactive monoclonal antibody and two ligands: the major carbohydrate xenoantigen, terminal galactose-(1,3)-galactose epitope [Gal(1,3)Gal] and a peptide inhibitor Galpep1 (DAHWESWL).
Showing items related by title, author, creator and subject.
Peptide inhibitors of xenoreactive antibodies mimic the interaction profile of the native carbohydrate antigensAgostino, Mark; Sandrin, M.; Thompson, P.; Ramsland, P.; Yuriev, E. (2011)Carbohydrate–antibody interactions mediate many cellular processes and immune responses. Carbohydrates expressed on the surface of cells serve as recognition elements for particular cell types, for example, in the ABO(H) ...
Antibody Recognition of Cancer-Related Gangliosides and Their Mimics Investigated Using in silico Site MappingAgostino, Mark; Yuriev, E.; Ramsland, Paul (2012)Modified gangliosides may be overexpressed in certain types of cancer, thus, they are considered a valuable target in cancer immunotherapy. Structural knowledge of their interaction with antibodies is currently limited, ...
In silico analysis of antibody-carbohydrate interactions and its application to xenoreactive antibodiesAgostino, Mark; Sandrin, M.; Thompson, P.; Yuriev, E.; Ramsland, Paul (2009)Antibody-carbohydrate interactions play central roles in stimulating adverse immune reactions. The most familiar example of such a process is the reaction observed in ABO-incompatible blood transfusion and organ ...