Although this protein set needed improvement, with these structures, we were still able to i) highlight the true bindings from the unidentified bindings; ii) identify the susceptibility gene (HLA-Cw*4) for the SMX-induced TEN without any prior knowledge of the underlying mechanism; iii) identify the candidate risk allele of the susceptibility gene (HLA-B*5701) based on the direct drug-MHC I interaction model which had never been proposed in all drug-induced hypersensitivity models. The gene discussed is HLA-B; the disease is toxic epidermal necrolysis.