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Raw diffraction data for structure of SARS-CoV-2 main protease with PCM-0102615 (ID: mpro-x0759 / PDB: 5RER)

Raw diffraction data for mpro-x0759 / PDB ID 5RER (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RER) - SARS-CoV-2 main protease in complex with PCM-0102615 (SMILES:Fc1ccc(cc1)C2CN(CCO2)C(=O)CCl) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html

Raw diffraction data for structure of SARS-CoV-2 main protease with PCM-0102201 (ID: mpro-x0755 / PDB: 5REP)

Raw diffraction data for mpro-x0755 / PDB ID 5REP (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REP) - SARS-CoV-2 main protease in complex with PCM-0102201 (SMILES:Fc1cccc(F)c1S(=O)(=O)N2CCN(CC2)C(=O)CCl) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html

Raw diffraction data for structure of SARS-CoV-2 main protease with PCM-0102269 (ID: mpro-x0770 / PDB: 5RET)

Raw diffraction data for mpro-x0770 / PDB ID 5RET (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RET) - SARS-CoV-2 main protease in complex with PCM-0102269 (SMILES:ClCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html

Raw diffraction data for structure of SARS-CoV-2 main protease with PCM-0102327 (ID: mpro-x0691 / PDB: 5REK)

Raw diffraction data for mpro-x0691 / PDB ID 5REK (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REK) - SARS-CoV-2 main protease in complex with PCM-0102327 (SMILES:Fc1cccc(c1)S(=O)(=O)N2CCN(CC2)C(=O)CCl) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html

Raw diffraction data for structure of SARS-CoV-2 main protease with Z111507846 (ID: mpro-x0540 / PDB: 5REH)

Raw diffraction data for mpro-x0540 / PDB ID 5REH (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REH) - SARS-CoV-2 main protease in complex with Z111507846 (SMILES:O=C(NCCC=1C=CN=CC1)NC2CCCCC2) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html

Raw diffraction data for structure of SARS-CoV-2 main protease with Z31432226 (ID: mpro-x0376 / PDB: 5REA)

Raw diffraction data for mpro-x0376 / PDB ID 5REA (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REA) - SARS-CoV-2 main protease in complex with Z31432226 (SMILES:O=C(N1CCCCCC1)C=2C=CC=3OCOC3C2) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html

Raw diffraction data for structure of SARS-CoV-2 main protease with Z1129283193 (ID: mpro-x0107 / PDB: 5RE4)

Raw diffraction data for mpro-x0107 / PDB ID 5RE4 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RE4) - SARS-CoV-2 main protease in complex with Z1129283193 (SMILES:CC(=O)NC=1C=NC=CC1C) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html

Raw diffraction data for structure of SARS-CoV-2 main protease with Z2737076969 (ID: mpro-x0350 / PDB: 5RE8)

Raw diffraction data for mpro-x0350 / PDB ID 5RE8 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RE8) - SARS-CoV-2 main protease in complex with Z2737076969 (SMILES:FC=1C=CC=C(CNCC2=CC=CO2)C1) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html

Raw diffraction data for structure of SARS-CoV-2 main protease with Z45617795 (ID: mpro-x0072 / PDB: 5R7Y)

Raw diffraction data for mpro-x0072 / PDB ID 5R7Y (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5R7Y) - SARS-CoV-2 main protease in complex with Z45617795 (SMILES:CS(=O)(=O)NCCC=1C=CC=CC1) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html

Raw diffraction data for structure of SARS-CoV-2 main protease with Z1220452176 (ID: mpro-x0104 / PDB: 5R7Z)

Raw diffraction data for mpro-x0104 / PDB ID 5R7Z (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5R7Z) - SARS-CoV-2 main protease in complex with Z1220452176 (SMILES:CC(=O)NCCC1=CNC=2C=CC(F)=CC12) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html

Raw diffraction data for structure of SARS-CoV-2 main protease with Z979145504 (ID: mpro-x1235 / PDB: 5RFC)

Raw diffraction data for mpro-x1235 / PDB ID 5RFC (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFC) - SARS-CoV-2 main protease in complex with Z979145504 (SMILES:COC(=O)NC=1SC(C)=NC1C=2C=CC=CC2) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html

opencc-by-4.0May 2020View details →

Investigating evolution at the catalytic site of the main SARS-CoV-2 protease using over 15,000 genomes

We investigated evolution and genomic variation of SARS-CoV-2 within the current pandemic at the catalytic site of the main SARS-CoV-2 protease (see https://zenodo.org/record/3834875#.Xs1IHsZ7nyk and <a href="https://openlabnotebooks.org/mapping-the-genetic-variations-of-sars-cov-2-onto-its-proteins-crystal-structures-post-1/">https://openlabnotebooks.org/mapping-the-genetic-variations-of-sars-cov-2-onto-its-proteins-crystal-structures-post-1/ </a>). We used more than 15,000 genomic sequences from GISAID (<a href="https://www.epicov.org/">https://www.epicov.org/</a>) available on the 17th of May 2020. We use a new approach based on phylogenetic inference of homoplasy, clustering of mutations, and ambiguous consensus sequence characters, to identify sites that are likely affected by sequencing artefacts. We find that these sites are mostly conserved, and the amino acid variants observed are only M49I, P52S, N142S, and P168S, all of which appear only at extremely low frequencies (maximum of two samples each).

opencc-by-4.0Jun 2020View details →

QM/MM MD simulations of the ES complexes of SARS-CoV-2 main protease and oligopeptide substrates

qmdcd.7z : QM/MM MD trajectories for all considered systems in dcd format for QM parts without link atoms (QMpart_nolink.pdb) frames.7z : QM parts of the MD frames selected for the electron density analysis.

Raw diffraction data for structure of SARS-CoV-2 main protease with Z31792168 (PDB: 7QT5)

Raw diffraction data for SARS-CoV-2 main protease in complex with Z31792168 collected as part of an room-temperature crystallographic ligand screening experiments on beamline i24 at Diamond Light Source.

Raw diffraction data for structure of SARS-CoV-2 main protease with Z4439011520 (PDB: 7QT7)

Raw diffraction data for SARS-CoV-2 main protease in complex with Z4439011520 collected as part of an room-temperature crystallographic ligand screening experiments on beamline i24 at Diamond Light Source.

Raw diffraction data for structure of SARS-CoV-2 main protease with Z1367324110 (PDB: 7QT6)

Raw diffraction data for SARS-CoV-2 main protease in complex with Z1367324110 (SMILES:CN1CCCC=2C=CC(=CC12)S(=O)(=O)N) collected as part of an room-temperature crystallographic ligand screening experiments on beamline i24 at Diamond Light Source.

Raw diffraction data for structure of SARS-CoV-2 main protease with Z4439011584 (PDB: 7QT9)

Raw diffraction data for SARS-CoV-2 main protease in complex with Z4439011584 collected as part of an room-temperature crystallographic ligand screening experiments on beamline i24 at Diamond Light Source.