Interferon-stimulated gene 15

No ligands

Code: 6XA9_APO

GRL-0617

Code: 6XA9-CT_GRL

Details

No ligands (Gromacs 2018, force field: CHARMM27):

6XA9_APO-1: In complex with human ISG15 C-terminal domain (HDOCK), no ligands (100 ns, 91286 atoms)

6XA9_APO-2: In complex with human ISG15 C-terminal domain (HDOCK), no ligands (100 ns, 91286 atoms)

6XA9_APO-3: In complex with human ISG15 C-terminal domain (HDOCK), no ligands (100 ns, 91286 atoms)


GRL-0617 (Gromacs 2018.2, force field: CHARMM27): 

6XA9-CT_GRL-1: In complex with human ISG15 C-terminal domain + GRL-0617 bound to the naphthalene binding pocket (100 ns, 155293 atoms) 

6XA9-CT_GRL-2: In complex with human ISG15 C-terminal domain + GRL-0617 bound to the naphthalene binding pocket (100 ns, 155293 atoms) 

6XA9-CT_GRL-3: In complex with human ISG15 C-terminal domain + GRL-0617 bound to the naphthalene binding pocket (100 ns, 155293 atoms) 

Hypericin

Code: 6XA9_HPCN; 6XA9-CT_HPCN

Lopinavir

Code: 6XA9_LOPI

Details

Hypericin: 

(Gromacs 2018, force field: CHARMM27)

6XA9_HPCN-1: In complex with human ISG15 C-terminal domain (HDOCK) + Hypericin bound to the naphthalene binding pocket (100 ns, 91343 atoms) 

6XA9_HPCN-2: In complex with human ISG15 C-terminal domain (HDOCK) + Hypericin bound to the naphthalene binding pocket (100 ns, 91343 atoms) 

6XA9_HPCN-3: In complex with human ISG15 C-terminal domain (HDOCK) + Hypericin bound to the naphthalene binding pocket (100 ns, 91343 atoms) 

(Gromacs 2018.2, force field: CHARMM27)

6XA9-CT_HPCN-1: In complex with human ISG15 C-terminal domain + Hypericin bound to the naphthalene binding pocket (100 ns, 155397 atoms) 

6XA9-CT_HPCN-2: In complex with human ISG15 C-terminal domain + Hypericin bound to the naphthalene binding pocket (100 ns, 155397 atoms) 

6XA9-CT_HPCN-3: In complex with human ISG15 C-terminal domain + Hypericin bound to the naphthalene binding pocket (100 ns, 155397 atoms) 


Lopinavir (Gromacs 2018, force field: CHARMM27): 

6XA9_LOPI-1: In complex with human ISG15 C-terminal domain (HDOCK) + Lopinavir bound to the naphthalene binding pocket (100 ns, 91278 atoms) 

6XA9_LOPI-2: In complex with human ISG15 C-terminal domain (HDOCK) + Lopinavir bound to the naphthalene binding pocket (100 ns, 91278 atoms) 

6XA9_LOPI-3: In complex with human ISG15 C-terminal domain (HDOCK) + Lopinavir bound to the naphthalene binding pocket (100 ns, 91278 atoms)