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NSP3

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