Fig. 4

Dynamic docking results between MR1 and PLIII. (a) Representative structures r_k^PLIII, which are metastable complexes between MR1 and PLIII 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^PLIII, r₂^PLIII and r₃^PLIII are colored cyan, magenta, and yellow, respectively. (b) Closeup of r₁^PLIII, with hydrogen bonds made by the ligand shown and Arg9, Ser24, Tyr62 and Arg94 have been labeled. (c) Closeup of r₂^PLIII, with hydrogen bonds made by the ligand shown and His58, Trp156 and Glu160 have been labeled. (d) Closeup of r₃^PLIII, with hydrogen bonds made by the ligand shown and Arg9, Lys43 and Gln153 have been labeled.