Oak Ridge National Laboratory is managed by UT-Battelle LLC for the US Department of Energy
Dynamic Structural models
Proteins from the SARS-CoV-2 Proteome
The data in this page includes models, simulation trajectories, and results from docking screens. It is being made available for commercial and non-commercial use provided it is accompanied by an appropriate citation to this site and the following preprint: Smith MD and Smith JC, Repurposing therapeutics for COVID-19: Supercomputer-based docking to the viral spike protein and viral spike protein-human ACE2 interface. ChemRxiv, 2020.
Data under models contains a representative set of protein conformations gathered from C-alpha clustering of our enhanced-sampling trajectories gathered at 310 K. Data under SImulations contains snapshots of the 310K trajectories taken every 1 nanosecond. Data under docking contains docked ligand configurations and scores from our drug repurposing database screens to each conformer.
SARS-CoV-2 NSP15 endoribonuclease (monomer). Includes a non-native three-residue N-terminal tag affinity purification tag.
SARS-CoV-2 NSP15 endoribonuclease (monomer). This is the biological sequence, which differs slightly from the sequence in the PDB file.
SARS-CoV-2 NSP15 endoribonuclease (hexamer). This is the biological sequence, which differs slightly from the sequence in the PDB file.