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. 2021 Sep 9;109:108021. doi: 10.1016/j.jmgm.2021.108021

Fig. 4.

Fig. 4

MD simulations of native, HCQ, indacaterol, and ZINC28706440 inside the active-site pocket of Mpro protein. Catalytic residues His41, Cys145, His163, and ligands are highlighted by the stick models, while water molecules represent in the pink ball. (A) The interactions of His163---Ser144-Cys145---His41---W3---Asp187 are shown inside the active-site pocket in Mpro-native, (B) His163---Ser144-Cys145/HCQ---His41---W3---Asp187 are shown in HCQ-bound MD structure, (C) His163---Ser144-Cys145---W4---His41---His164/Asp187 and His41---W4---W5---W6---indacaterol in indacaterol-bound MD structure, and (D) His163---Ser144-Cys145---W7---His41---ZINC28706440 in ZINC28706440-bound conformation.