Immuno-informatics voyage through molecular mimicry of Heat Shock Proteins: Potential IBD immunopathogenesis
Fig 5
During simulation, the RMSF plots of HLA-Epitope residues in complexes A to D are shown until the system reaches equilibrium.
(A) The complex of HLA DQ2 (DQB1*02) HSP60 selected peptide; (B) The complex of HLA DRB1*11:01 HSP70−6 selected peptide; (C) The complex of HLA DRB1*01:01 HSP70−4 selected peptide; (D) The complex of HLA DRB1*04:01 HSP70−5 peptide chosen. (Receptor: HLA; Ligand: Epitope). For complexes A to D, the average RMSF of the protein was 1.04, 0.12, 0.2, and 0.22 nm, respectively. On the other hand, the peptides displayed an average RMSF of 0.1, 0.13, 0.24, and 0.14 nm for the same complexes. Abbreviations: RMSF, root mean square fluctuation; MD, molecular dynamics; HLA, human leukocyte antigen.