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Dataset results
85 results for “SARS CoV 2 Mpro”
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
Data from: Compromise docking power evaluation of liganded crystal structures of Mpro SARS-CoV-2
<p>A set of 406 liganded SARS-CoV-2 M<sup>pro</sup> crystal structures originally downloaded from RCSB PBD database is provided. Ligand and protein files are processed and corrected for various types of structural errors and are provided in pdbqt and mol2 formats for immediate use in molecular docking programs AutoDock, AutoDock Vina, and PLANTS. Data are utilized in calculations of newly defined compromise docking power to monitor the performance of above-mentioned software. The provided dataset can also be used for benchmarking of other software and molecular docking protocols on liganded SARS-CoV-2 M<sup>pro</sup> systems.</p>
Data from: Compromise docking power evaluation of liganded crystal structures of Mpro SARS-CoV-2
Open the record for dataset details and reuse information.
Inputs for Galaxy tutorial on molecular docking on SARS-CoV-2 MPro
<p>Inputs for Galaxy tutorial on molecular docking on SARS-CoV-2 main protease.</p>
Virtual screening of the Janssen compound collection against SARS-CoV-2 Mpro
<p>This short report describes the most relevant results of virtually screening the Janssen Pharmaceutica compound collection for potential activity against SARS-CoV-2 Mpro and confirmation of potential hits in a VeroE6 cell-based anti-SARS-CoV-2 assay.</p>
Raw diffraction data for structure of SARS-CoV-2 main protease with PCM-0102535 (ID: mpro-x1493 / PDB: 5RG0)
Raw diffraction data for mpro-x1493 / PDB ID 5RG0 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RG0) - SARS-CoV-2 main protease in complex with PCM-0102535 (SMILES:CC(=O)N1CCN(CC1)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-0102274 (ID: mpro-x1478 / PDB: 5RFZ)
Raw diffraction data for mpro-x1478 / PDB ID 5RFZ (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFZ) - SARS-CoV-2 main protease in complex with PCM-0102274 (SMILES:ClCC(=O)Nc1cccnc1Cl) 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-0102243 (ID: mpro-x1418 / PDB: 5RFW)
Raw diffraction data for mpro-x1418 / PDB ID 5RFW (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFW) - SARS-CoV-2 main protease in complex with PCM-0102243 (SMILES:ClCC(=O)N1CCN(Cc2cccs2)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-0102306 (ID: mpro-x1412 / PDB: 5RFV)
Raw diffraction data for mpro-x1412 / PDB ID 5RFV (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFV) - SARS-CoV-2 main protease in complex with PCM-0102306 (SMILES:ClCC(=O)N1CCN(CC1)C(=O)c2cccs2) 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-0102739 (ID: mpro-x1386 / PDB: 5RFS)
Raw diffraction data for mpro-x1386 / PDB ID 5RFS (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFS) - SARS-CoV-2 main protease in complex with PCM-0102739 (SMILES:ClCC(=O)N1CCN(Cc2ccsc2)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-0102389 (ID: mpro-x1358 / PDB: 5RFL)
Raw diffraction data for mpro-x1358 / PDB ID 5RFL (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFL) - SARS-CoV-2 main protease in complex with PCM-0102389 (SMILES:Oc1ccccc1NC(=O)C2CCN(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-0103067 (ID: mpro-x1348 / PDB: 5RFJ)
Raw diffraction data for mpro-x1348 / PDB ID 5RFJ (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFJ) - SARS-CoV-2 main protease in complex with PCM-0103067 (SMILES:COc1cccc2sc(NC(=O)CCl)nc12) 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
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