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. 2021 Oct 2;22(19):10693. doi: 10.3390/ijms221910693

Figure 1.

Figure 1

2D (left) and 3D (right) of tomatidine (A) and patchouli alcohol (B) with the active site of 6LU7. (A): Tomatidine-3CL-protease (PDB ID: 6LU7; (Gold Fitness Score 41.42). Type of the binding: van der Waals: Thr25, Leu27, Met49, His41, Ser144, Leu141, His164, Gln189, Arg188, Thr190, Glu166, Gly143, Asn142, Leu167; Unfavorable donor-donor: Thr26; Alkyl: Cys145, Met165, Pro168. (B): Patchouli alcohol-3CL-protease (PDB ID: 6LU7); (Gold Fitness Score 30.65). Type of the binding: van der Waals: His41, Met49, Gly143, Asn142, Leu141, Ser144, Phe140, Cys145, His164, Glu166, Gln189; Alkyl: Met165, His172, His163.