General information
Name: Apo SARS-CoV-2 PLPro (from PDB 6W9C C-chain)
Included proteins: NSP3
Uniprot ID: P0DTD1
Species: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2)
PDB ID: 6W9C
Submitted by: Chang group, University of California, Riverside
Submission date: November 03, 2020
System setup
Ligands: None
Membrane composition: None
Solvent type: TIP3P (water was filtered out of the simulation output)
Total number of atoms: 4897
Simulation details
Software and version: Amber18 N/D
Forcefield and version: Amber ff14SB N/D
Time step : 2.0 fs
Delta : 0.02 ns
Replicates: 1
Accumulated simulation time: 1.0000 µs
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Active site
Repeat
Zinc finger region
Domain of interest
Select a variant from the sequence to obtain its impact score as well as mutation effect and time-dependent descriptors:
Selected:
Selected:
Select a variant from the sequence above to obtain its impact score as well as mutation effect and time-dependent descriptors.
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BLOSUM90 score | |
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Δ charge | |
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Epstein's coefficient of difference | |
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Experimental exchangeability | |
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Grantham's distance | |
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Miyata's distance | |
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Sneath's index | |
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Δ hydrophobicity |
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Frequency (‰) | |
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SIFT4G Score | |
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SIFT4G Median IC |
Structure | ||
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Post-translational modification | |
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Surface accessibility | |
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FoldX ΔΔG |
Experimental | ||
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Mean Experimental Antibody Escape | |
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Max. Experimental Antibody Escape |
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Annotation |
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RMSD |
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RMSF |
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SASA |
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CHI1 |
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All contacts |
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Hydrogen bond contacts |
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Salt bridge contacts |
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Hydrophobic contacts |
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Pi-cation contacts |
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Pi-stacking contacts |
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T-stacking contacts |
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Van der Waals contacts |
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Water bridge contacts |
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Please select a variant from the sequence above. Water bridge contacts of residue (ResID , chain ) |
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Extended water bridge contacts |
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Please select a variant from the sequence above. Extended water bridge contacts of residue (ResID , chain ) |
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