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Dataset results
110 results for “SARS-CoV-2 main protease”
SARS-CoV-2 main protease 3D print model
<p>A 3D model for printing SARS-CoV-2 main protease from our paper on FAIR sharing molecular visualization experiences.</p>
Raw diffraction data (CBF) for a structure of SARS-CoV-2 Main Protease bound to 2-Methyl-1-tetralone
<p>Data collected at beamline P11/PETRAIII Deutsches Elektronen Synchrotron DESY</p> <p>Info:</p> <p>run type: regular<br> run name: l6p17_09_001<br> start angle: 0.000000deg<br> frames: 1000<br> degrees/frame: 0.200000deg<br> exposure time: 40.000000ms<br> energy: 11.999832keV<br> wavelength: 1.033214A<br> detector distance: 200.000000mm<br> resolution: 1.304257A<br> aperture: 100um<br> filter transmission: 71.798748%<br> filter thickness: 75um<br> ring current: 119.222664mA</p> <p>Crystal-info:</p> <p>Co-crystallization of Sars-CoV-2 MPro with the compound was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days. Crystals were manually harvested and flash cooled in liquid nitrogen for subsequent X-ray diffraction data collection.</p>
Data for manuscript: The Conformational Space of the SARS-CoV-2 Main Protease Active Site Loops is Determined by Ligand Binding and Interprotomer Allostery
<div>The data is provided as a part of the manuscript "<strong>The Conformational Space of the SARS-CoV-2 Main Protease Active Site Loops is Determined by Ligand Binding and Interprotomer Allostery</strong>". This repository includes an archive with folders:</div> <div> </div> <div><strong>md_data </strong></div> <div> <ul> <li>a directory with MD data for all simulation systems considered in the manuscript. Initial and final conformations are provided.</li> </ul> </div> <div> </div> <div><strong>fig_data</strong></div> <div> <ul> <li>a directory with the data underlying all the main text in the manuscript. </li> </ul> </div> <div> </div> <div>Videos S1-S3 are also included.</div>
Raw diffraction data for structure of SARS-CoV-2 main protease with PCM-0102974 (ID: mpro-x1458 / PDB: 5RFY)
Raw diffraction data for mpro-x1458 / PDB ID 5RFY (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFY) - SARS-CoV-2 main protease in complex with PCM-0102974 (SMILES:CC(C)N(C)C(=O)C1CCN(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-0102254 (ID: mpro-x1425 / PDB: 5RFX)
Raw diffraction data for mpro-x1425 / PDB ID 5RFX (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFX) - SARS-CoV-2 main protease in complex with PCM-0102254 (SMILES:COc1ccc(cc1)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-0102121 (ID: mpro-x1402 / PDB: 5RFU)
Raw diffraction data for mpro-x1402 / PDB ID 5RFU (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFU) - SARS-CoV-2 main protease in complex with PCM-0102121 (SMILES:ClCC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(Cl)s2) 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-0102432 (ID: mpro-x1392 / PDB: 5RFT)
Raw diffraction data for mpro-x1392 / PDB ID 5RFT (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFT) - SARS-CoV-2 main protease in complex with PCM-0102432 (SMILES:ClCC(=O)N1CC(c2ccccc2)c3ccccc3C1) 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-0102169 (ID: mpro-x1385 / PDB: 5RFR)
Raw diffraction data for mpro-x1385 / PDB ID 5RFR (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFR) - SARS-CoV-2 main protease in complex with PCM-0102169 (SMILES:ClCC(=O)N1CCN(Cc2ccc(Br)s2)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-0102868 (ID: mpro-x1375 / PDB: 5RFN)
Raw diffraction data for mpro-x1375 / PDB ID 5RFN (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFN) - SARS-CoV-2 main protease in complex with PCM-0102868 (SMILES:Fc1ccc(cc1)N(C2CS(=O)(=O)C=C2)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-0102190 (ID: mpro-x1382 / PDB: 5RFP)
Raw diffraction data for mpro-x1382 / PDB ID 5RFP (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFP) - SARS-CoV-2 main protease in complex with PCM-0102190 (SMILES:CC(NC(=O)CCl)c1cccc(Cl)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 PCM-0102179 (ID: mpro-x1384 / PDB: 5RFQ)
Raw diffraction data for mpro-x1384 / PDB ID 5RFQ (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFQ) - SARS-CoV-2 main protease in complex with PCM-0102179 (SMILES:ClCC(=O)Nc1cccc(c1)N2CCCC2=O) 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-0102972 (ID: mpro-x1380 / PDB: 5RFO)
Raw diffraction data for mpro-x1380 / PDB ID 5RFO (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFO) - SARS-CoV-2 main protease in complex with PCM-0102972 (SMILES:ClCC(=O)N1CCC(CC1)C(=O)N2CCCCC2) 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 Z509756472 (ID: mpro-x1249 / PDB: 5RFE)
Raw diffraction data for mpro-x1249 / PDB ID 5RFE (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFE) - SARS-CoV-2 main protease in complex with Z509756472 (SMILES:O=C(NCC=1C=CC(C#N)=CC1)N2CCOCC2) 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 NCL-00024905 (ID: mpro-x0967 / PDB: 5RG1)
Raw diffraction data for mpro-x0967 / PDB ID 5RG1 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RG1) - SARS-CoV-2 main protease in complex with NCL-00024905 (SMILES:CC(=O)NC(Cc1ccc(cc1)O)C(=O)NCC#CBr) 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 NCL-00023830 (ID: mpro-x0946 / PDB: 5RF1)
Raw diffraction data for mpro-x0946 / PDB ID 5RF1 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RF1) - SARS-CoV-2 main protease in complex with NCL-00023830 (SMILES:BrC1=CC=C(S(N)(=O)=O)C=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 POB0129 (ID: mpro-x0874 / PDB: 5REZ)
Raw diffraction data for mpro-x0874 / PDB ID 5REZ (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REZ) - SARS-CoV-2 main protease in complex with POB0129 (SMILES:O=C([C@@H]1[C@H](C2=CSC=C2)CCC1)N) 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-0103016 (ID: mpro-x0734 / PDB: 5REM)
Raw diffraction data for mpro-x0734 / PDB ID 5REM (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REM) - SARS-CoV-2 main protease in complex with PCM-0103016 (SMILES:[O-][N+](=O)c1ccccc1N2CCN(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-0102241 (ID: mpro-x0689 / PDB: 5REJ)
Raw diffraction data for mpro-x0689 / PDB ID 5REJ (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REJ) - SARS-CoV-2 main protease in complex with PCM-0102241 (SMILES:ClCC(=O)N1CCN(CC1)S(=O)(=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-0102275 (ID: mpro-x0820 / PDB: 5REW)
Raw diffraction data for mpro-x0820 / PDB ID 5REW (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REW) - SARS-CoV-2 main protease in complex with PCM-0102275 (SMILES:CC(NC(=O)CCl)c1cccc2ccccc12) 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-0102425 (ID: mpro-x0749 / PDB: 5REN)
Raw diffraction data for mpro-x0749 / PDB ID 5REN (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REN) - SARS-CoV-2 main protease in complex with PCM-0102425 (SMILES:ClCC(=O)N1CCCC(C1)c2nc3ccccc3s2) 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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