Molecular Modeling of the Class I Human Histocompatibility Molecule HLA-A2 Presenting an Allele-Specific Nonapeptide from Influenza Matrix Protein

The conformation is not α-helical, but extended when the antigenic peptide binds in the pocket of the human major histocompatibility complex (MHC) protein HLA-A2 of class I. This was established by molecular modeling studies and molecular dynamics simulations on a complex of HLA-A2 and one nonapeptide from the influenza matrix protein. The investigations are based on the structure of HLA-A2 determined by X-ray crystallography and the recently determined HLA-A2-specific peptide binding motif. The described model supports the present ideas about MHC-limited antigenic binding.

Journal article

Molecular Modeling of the Class I Human Histocompatibility Molecule HLA-A2 Presenting an Allele-Specific Nonapeptide from Influenza Matrix Protein, Angewandte Chemie International Edition in English 1992 31 (7), 886-890