Active site

a-ketoamide 13b (Gromacs 2018.2, force field: CHARMM27) 

6LU7_O6K-1: a-ketoamide 13b bound to the active site of the main protease (100 ns, 133767 atoms)

6LU7_O6K-2: a-ketoamide 13b bound to the active site of the main protease (100 ns, 133767 atoms)

6LU7_O6K-3: a-ketoamide 13b bound to the active site of the main protease (100 ns, 133767 atoms)

6LU7_O6K-4: a-ketoamide 13b bound to the active site of the main protease (100 ns, 133767 atoms)

6LU7_O6K-5: a-ketoamide 13b bound to the active site of the main protease (100 ns, 133767 atoms)

6LU7_O6K-6: a-ketoamide 13b bound to the active site of the main protease (100 ns, 133767 atoms)

Amoxicillin (Gromacs 2018.2, force field: CHARMM27): 

6LU7_MOX-1: Amoxicillin bound to the active site of the main protease (100 ns, 133756 atoms)

6LU7_MOX-2: Amoxicillin bound to the active site of the main protease (100 ns, 133756 atoms)

6LU7_MOX-3: Amoxicillin bound to the active site of the main protease (100 ns, 133756 atoms)

Cyanidin-3-O-glucoside (Gromacs 2018.2, force field: CHARMM27): 

6LU7_C3OG_1: Cyanidin-3-O-glucoside bound to the active site of the main protease (100 ns, 133754 atoms) 

6LU7_C3OG_2: Cyanidin-3-O-glucoside bound to the active site of the main protease (100 ns, 133754 atoms) 

6LU7_C3OG_3: Cyanidin-3-O-glucoside bound to the active site of the main protease (100 ns, 133754 atoms) 

6LU7_C3OG_4: Cyanidin-3-O-glucoside bound to the active site of the main protease (100 ns, 133754 atoms) 

6LU7_C3OG_5: Cyanidin-3-O-glucoside bound to the active site of the main protease (100 ns, 133754 atoms) 

6LU7_C3OG_6: Cyanidin-3-O-glucoside bound to the active site of the main protease (100 ns, 133754 atoms) 

6LU7_US_C30G: Cyanidin-3-O-glucoside bound to the active site of the main protease (1000 ns, 133754 atoms) 

Hypericin (Gromacs 2018.2, force field: CHARMM27): 

6LU7_HPCN-1: Hypericin bound to the active site of the main protease (100 ns, 133767 atoms)

6LU7_HPCN-2: Hypericin bound to the active site of the main protease (100 ns, 133767 atoms)

6LU7_HPCN-3: Hypericin bound to the active site of the main protease (100 ns, 133767 atoms)

6LU7_US_HPCN: Hypericin bound to the active site of the main protease (1000 ns, 133767 atoms)

Hypericin isomer (Gromacs 2018.2, force field: CHARMM27): 

6LU7_HYPE-1: Hypericin isomer bound to the active site of the main protease (100 ns, 133761 atoms)

6LU7_HYPE-2: Hypericin isomer bound to the active site of the main protease (100 ns, 133761 atoms)

6LU7_HYPE-3: Hypericin isomer bound to the active site of the main protease (100 ns, 133761 atoms)

6LU7_US_HYPE: Hypericin isomer bound to the active site of the main protease (100 ns, 133761 atoms)

Ritonavir (Gromacs 2018.2, force field: CHARMM27): 

6LU7_RITO_1: Ritonavir bound to the active site of the main protease (100 ns, 133777 atoms) 

6LU7_RITO_2: Ritonavir bound to the active site of the main protease (100 ns, 133777 atoms) 

6LU7_RITO_3: Ritonavir bound to the active site of the main protease (100 ns, 133777 atoms) 

SRT1720 (Gromacs 2018.2, force field: CHARMM27): 

6LU7_S1720-1: SRT1720 bound to the active site of the main protease (100 ns, 133779 atoms)

6LU7_S1720-2: SRT1720 bound to the active site of the main protease (100 ns, 133779 atoms)

6LU7_S1720-3: SRT1720 bound to the active site of the main protease (100 ns, 133779 atoms)

SRT2104 (Gromacs 2018.2, force field: CHARMM27): 

6LU7_S2104-1: SRT2104 bound to the active site of the main protease (100 ns, 133794 atoms)

6LU7_S2104-2: SRT2104 bound to the active site of the main protease (100 ns, 133794 atoms)

6LU7_S2104-3:  SRT2104 bound to the active site of the main protease (100 ns, 133794 atoms)