Model name | Included proteins | Protein name | Uniprot entry name | Uniprot ID | PDB ID | Species | Ligand(s) | Membrane composition | Replicates | Author | Num. of atoms | Software | Force field | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Open | PL-PRO | NSP3 | Replicase polyprotein 1ab | R1AB_SARS2 | P0DTD1 | 6W9C | SARS-CoV-2 | 1 | Exscalate4CoV | 4894 | GROMACS 2020 | AMBER 99 | ||
Open | NSP3 | NSP3 | Replicase polyprotein 1ab | R1AB_SARS2 | P0DTD1 | 6W02 | SARS-CoV-2 | 1 | Exscalate4CoV | 2506 | GROMACS 2020 | AMBER 99 | ||
Open | NSP3 | NSP3 | Replicase polyprotein 1ab | R1AB_SARS2 | P0DTD1 | 6W02 | SARS-CoV-2 | 1 | Exscalate4CoV | 2506 | GROMACS 2020 | AMBER 99 | ||
Open | Apo SARS-CoV-2 PLPro (from PDB 6WRH C-chain) | NSP3 | Replicase polyprotein 1ab | R1AB_SARS2 | P0DTD1 | 6WRH | SARS-CoV-2 | 1 | Chang group, University of California, Riverside | 4897 | Amber18 2.14 | Amber ff14SB N/D | ||
Open | Apo SARS-CoV-2 PLPro (from PDB 6W9C C-chain) | NSP3 | Replicase polyprotein 1ab | R1AB_SARS2 | P0DTD1 | 6W9C | SARS-CoV-2 | 1 | Chang group, University of California, Riverside | 4897 | Amber18 N/D | Amber ff14SB N/D | ||
Open | 3k bound SARS-CoV-2 PLPro | NSP3 | Replicase polyprotein 1ab | R1AB_SARS2 | P0DTD1 | 6W9C | SARS-CoV-2 | S88 | 1 | Chang group, University of California, Riverside | 4954 | Amber18 N/D | Amber ff14SB-GAFF2 N/D | |
Open | Macrodomain (NSP3) in complex with ADP-ribose | NSP3 | Replicase polyprotein 1ab | R1AB_SARS2 | P0DTD1 | 6WOJ | SARS-CoV-2 | ADP-ribose | 3 | Institut Hospital del Mar d'Investigacions Mèdiques | 33414 | AceMD 3.2.3 | CHARMM36 2019 | |
Open | Macrodomain (NSP3) in complex with ADP-ribose (S167L mutation) | NSP3 | Replicase polyprotein 1ab | R1AB_SARS2 | P0DTD1 | 6WOJ | SARS-CoV-2 | ADP-ribose | 3 | Institut Hospital del Mar d'Investigacions Mèdiques | 33341 | AceMD 3.2.3 | CHARMM36 2019 |