Tion: -H-bond donor in between O101 with the QPX7728-OH disodium site ligand and Glu 179 within the pocket with distances two.95 and with power score of -2.six Kcal/mol.Two interactions: -H-bond donor involving O82 from the ligand and Asp 6931 in the pocket with distances three.ten and with power score of -0.7 Kcal/mol. A -H-bond acceptor in between O101 of your ligand and Asn 6899 within the pocket with Fluo-4 AM Purity & Documentation distance three.05 and energy score of -2.1 Kcal/mol.Psammaplysene D (six)Only hydrophobic interaction together with the pocketOne interaction: -Pi-H interaction between the ligand’s 6-membered ring and Gly 339 inside the pocket with distance four.29 and energy scores of -0.8 Kcal/mol.Only hydrophobic interaction using the pocketOne interaction: -H-bond acceptor among N5 from the ligand and Arg 366 in the pocket with distance 3.32 and power score of -4.0 Kcal/mol.Two interactions: -H-bond donor in between Br75 of the ligand and Asn 6996 within the pocket with distances 3.89 and with energy score of -1.0 Kcal/mol. A -H-bond acceptor in between NZ with the ligand and Lys 6935 within the pocket with distance three.13 and power score of -6.five Kcal/mol.Molecules 2021, 26,8 ofTable two. Contpound Major Protease (MPro) (PDB ID: 6lu7) Spike Glycoprotein (PDB ID: 6VYB) Two interactions: -H-bond donor in between Br41 on the ligand and Phe 342 inside the pocket with distance three.five and energy score of -0.7 Kcal/mol. A -H-bond acceptor involving O17 on the ligand and Asn 343 inside the pocket with distance 3.23 and energy score of -0.8 Kcal/mol. Nucleocapsid Phosphoprotein (PDB ID: 6VYO) Membrane Glycoprotein (PDB ID: 6M17) Non-Structural Protein 10 (nsp10) (PDB ID: 6W4H) Two interactions: -Pi-cation interaction between the ligand’s 6-membered ring and Lys 6844 in the pocket with distance three.96 and power score of -1.2 Kcal/mol. A -Pi-H interaction in between the ligand’s 6-membered ring and Tyr 6930 inside the pocket with distance four.49 and energy score of -1.0 Kcal/mol. A single interaction: -H-bond acceptor involving O6 of the ligand and Tyr 6930 in the pocket with distance 3.28 and energy score of -1.two Kcal/mol.Psammaplysene F (7)Only hydrophobic interaction with the pocketOne interaction: -H-bond donor between Br58 from the ligand and Asn 154 within the pocket with distances 3.63 and with power score of -0.6 Kcal/mol.A single interaction: -H-bond donor involving O1 from the ligand and Asp 189 in the pocket with distances two.97 and with power score of -2.two Kcal/mol.Psammaplysene G (eight)A single interaction: -H-bond donor involving O48 on the ligand and Thr 190 within the pocket with distance three.01 and energy score of -1.0 Kcal/mol. Two interactions: -H-bond donor in between Br72 in the ligand and Thr 45 inside the pocket with distances three.68 and with power score of -1.1 Kcal/mol. A -Pi-H interaction amongst the ligand’s 6-membered ring and Glu 166 in the pocket with distance 4.63 and energy score of -0.six Kcal/mol.A single interaction: -H-bond donor amongst Br58 of the ligand and Phe 342 within the pocket with distance three.79 and power score of -0.4 Kcal/mol.A single interaction: -H-bond donor involving Br58 on the ligand and Thr 148 in the pocket with distances three.51 and with energy score of -1.6 Kcal/mol.One particular interaction: -H-bond acceptor among N37 with the ligand and Tyr 174 within the pocket with distance three.29 and energy score of -1.four Kcal/mol.Psammaplysene H (9)One particular interaction: -Pi-H interaction amongst the ligand’s 6-membered ring and Gly 339 in the pocket with distance three.81 and energy score of -0.six Kcal/mol.1 interaction: -H-bond acceptor between N65 of the ligand and Asn 77 in the pocket with distance three.56 and power sco.
