RIGID-BODY DOCKING WITH MUTANT CONSTRAINTS OF INFLUENZA HEMAGGLUTININWITH ANTIBODY HC19

An automatic docking algorithm has been applied to the modeling of the complex between hemagglutinin from influenza virus and the Fab fragme nt of a monoclonal antibody raised against this antigen. We have intro duced here the use of biochemical information provided by mutants of h emagglutinin. The docking procedure finds a small number of candidate solutions where three sites of escape mutations are buried and form hy drogen bonds in the interface. The localization of the epitope is impr oved by additional biochemical data about mutants that do not affect a ntibody binding. Five candidate solutions with low energy, reasonably well-packed interfaces, and six to ten hydrogen bonds are compatible w ith mutant information. One of the five stands out as generally better than the others from these points of views. (C) 1994 Wiley-Liss, Inc.