Fig. 3 | Scientific Reports

Fig. 3

From: Molecular recognition of natural compounds by MR1 and their implication in MAIT cell activation elucidated through McMD-based dynamic docking simulations

Fig. 3

Dynamic docking results between MR1 and PLI. (a) Representative structures rkPLI, which are metastable complexes between MR1 and PLI 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, r1PLI and r2PLI are colored cyan and magenta, respectively. (b) Closeup of r1PLI, with hydrogen bonds made by the ligand shown and Arg9 and Tyr62 have been labeled. (c) Closeup of r2PLI, with hydrogen bonds made by the ligand shown and Tyr7, Lys43, Arg94 and Tyr152 have been labeled.

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