Fig. 2

The binding mode of the stable conformations of the four complex systems obtained from the equilibrium trajectories of MD simulations, the green sticks represent key residues in the pocket of NLRP3 and the yellow sticks represent ligands. (A) NLRP3/MCC950 complex; (B) NLRP3/NP3-146 complex; (C) NLRP3/(3) complex; (D) NLRP3/YQ128 complex