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Table 4 Additional resilient ligand-PKM2 interactions that differed from Moscatilin

From: Docking and ADMET studies for investigating the anticancer potency of Moscatilin on APC10/DOC1 and PKM2 against five clinical drugs

Ligand Target protein (PDB ID) Mode of interaction Residue Amino acid Group involved Interacting ligand atom positions
Colchicine PKM2 (IZJH) Water bridge 42A Arginine Protein donor involved 4017
69A Asparagine 4016
Paclitaxel π-cation interaction 260A Lysine Aromatic 4006, 4007, 4034, 4035, 4041, 4043
Shikonin Water bridge 69A Asparagine Protein donor involved 3907
π-stacking 469A Phenylalanine T-type 4005,4006,4007, 4008, 4009, 4010, 4011, 4012, 4013, 4014