Fig. 5

Dynamic docking results between MR1 and RBF. (a) Representative structures r_k^RBF, which are metastable complexes between MR1 and RBF ranked based on their population density (Table 1). The protein structures are rendered as a cartoon model, and the ligand as a stick model. Here, r₁^RBF, r₂^RBF, r₃^RBF, r₄^RBF, r₅^RBF and r₆^RBF are colored cyan, magenta, yellow, pink, lime, and navy blue, respectively. (b) Closeup of r₁^RBF, with hydrogen bonds made by the ligand shown and Arg94, Tyr152, Gln153 and Trp156 have been labeled. (c) Closeup of r₂^RBF, with hydrogen bonds made by the ligand shown and Tyr7 and Tyr62 have been labeled. (d) Closeup of r₃^RBF, with hydrogen bonds made by the ligand shown and Glu76, Arg94, Tyr112, Asn146 and Gln153 have been labeled. (e) Closeup of r₄^RBF, with hydrogen bonds made by the ligand shown and Glu76 and Glu149 have been labeled. (f) Closeup of r₅^RBF, with hydrogen bonds made by the ligand shown and Tyr7, Arg61, Tyr62, Glu160 and Trp164 have been labeled.