A comparative study of MHC Class-II HLA-DRβ1*0401-Col II and HLA-DRβ1*0101-HA complexes: a theoretical point of view

A study was performed on the HLA-DRβ1*0401-collagen II peptide complex using the computation of electronic multipolar variables proposed by us previously. Furthermore, these results were compared with those obtained for the HLA-DRβ1*0101-haemaglutinin peptide complex studied by us with the same tools, confirming that Pocket 1 for this new complex is also the most important pocket for the interaction between the presenting molecule and the presented peptide. The pocket hierarchy established for HLA-DRβ1*0401 allele was P1 ≫ P9 ≈ P7 > P6 > P4, whilst a P1 ≫ P4 > P9 ≈ P7 > P6 pocket hierarchy was found for HLA-DRβ1*0101, showing how the relative importance of the pockets distinguishes the two alleles. There are high correlation levels with experimental results (when possible), again confirming the validity of using calculated values for electronic multipolar variables as a useful tool for studying interactions between immune system molecules and peptides.