Novel Concepts for Drug Hypersensitivity Based on the Use of Long-Time Scale Molecular Dynamic Simulation

Figure 3

The distances between self-peptides and HLA-B57:01. (a) Measurements of the distances between the HLA molecule and self-peptides. The distances between the specific residues of self-peptides and those of HLA-B57:01 were measured during the MD simulations: (1) P7-Asp114, (2) P7-Ser116, and (3) P9-Ser116. HLA-B57:01 is shown in gray, and Asp114 and Ser 116, the HLA residues implicated in abacavir binding, are shown in orange. The self-peptide (IY9 peptide is shown here) and abacavir are shown in green and magenta, respectively. (b) The distance between self-peptides and HLA-B57:01. Horizontal and vertical axes of each graph represent time (ns) and RMSD values (Å), respectively. Color representation is the same as in (a).

(a)

(b)