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Raw diffraction data for structure of SARS-CoV-2 main protease with Z2856434865 (ID: mpro-x0398 / PDB: 5RED)

<p>Raw diffraction data for mpro-x0398 / PDB ID 5RED (see: https://www.ebi.ac.uk/pdbe/entry/pdb/ 5RED) - SARS-CoV-2 main protease in complex with Z2856434865 (SMILES:C(CN1CCOCC1)SC=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</p>

Raw diffraction data for structure of SARS-CoV-2 main protease with Z1587220559 (ID: mpro-x0390 / PDB: 5REC)

Raw diffraction data for mpro-x0390 / PDB ID 5REC (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REC) - SARS-CoV-2 main protease in complex with Z1587220559 (SMILES:OC=1C=CC=CC1CNC2=NC=3C=CC=CC3N2) 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 Z2856434899 (ID: mpro-x0387 / PDB: 5REB)

Raw diffraction data for mpro-x0387 / PDB ID 5REB (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REB) - SARS-CoV-2 main protease in complex with Z2856434899 (SMILES:OC1CCN(CC=2C=CSC2)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 Z2856434836 (ID: mpro-x0354 / PDB: 5RE9)

Raw diffraction data for mpro-x0354 / PDB ID 5RE9 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RE9) - SARS-CoV-2 main protease in complex with Z2856434836 (SMILES:CN1CCN(CC1)C(=O)COC=2C=CC(C)=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

Raw diffraction data for structure of SARS-CoV-2 main protease with Z54571979 (ID: mpro-x0194 / PDB: 5RE6)

Raw diffraction data for mpro-x0194 / PDB ID 5RE6 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RE6) - SARS-CoV-2 main protease in complex with Z54571979 (SMILES:CC(=O)NC=1C=CC(OC=2N=CC=CN2)=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 Z219104216 (ID: mpro-x0305 / PDB: 5R82)

Raw diffraction data for mpro-x0305 / PDB ID 5R82 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5R82) - SARS-CoV-2 main protease in complex with Z219104216 (SMILES:CCNC=1C=CC(C#N)=CN1) 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 Z30932204 (ID: mpro-x0336 / PDB: 5RE7)

Raw diffraction data for mpro-x0336 / PDB ID 5RE7 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RE7) - SARS-CoV-2 main protease in complex with Z30932204 (SMILES:CC(=O)NCC=1C=CC(=CC1)S(=O)(=O)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 Z1367324110 (ID: mpro-x0195 / PDB: 5R81)

Raw diffraction data for mpro-x0195 / PDB ID 5R81 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5R81) - SARS-CoV-2 main protease in complex with Z1367324110 (SMILES:CN1CCCC=2C=CC(=CC12)S(=O)(=O)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 Z18197050 (ID: mpro-x0161 / PDB: 5R80)

Raw diffraction data for mpro-x0161 / PDB ID 5R80 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5R80) - SARS-CoV-2 main protease in complex with Z18197050 (SMILES:COC(=O)C=1C=CC(=CC1)S(=O)(=O)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 Z33545544 (ID: mpro-x0177 / PDB: 5RE5)

Raw diffraction data for mpro-x0177 / PDB ID 5RE5 (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RE5) - SARS-CoV-2 main protease in complex with Z33545544 (SMILES:NC(=O)C1CCN(CC1)C(=O)NC=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-4.0Jan 2022View details →

Raw diffraction data for structure of SARS-CoV-2 main protease with ABT-957 (PDB: 7QT8)

<p>Raw diffraction data for SARS-CoV-2 main protease in complex with ABT-957 collected as part of an room-temperature crystallographic ligand screening experiments on beamline i24 at Diamond Light Source.</p>

Figure 7 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021

Figure 7 2D poses of (A) Mesuol; (B) Isomesuol; (C) suksdorphin; (D) Calanolide; docked into the active site of SARS-CoV-2 main protease (PDB: 5rh4).

Figure 6 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021

Figure 6 (A) surface map (B) 2D poses showing ligand interactions of Coumermycin docked into the active site of SARS-CoV-2 main protease (PDB: 5rh4).

Figure 12 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021

Figure 12 The time frame of evolution against the radius of gyration (Rg) of Coumermycin complexes with SARS-CoV-2 (A) Mpro (B) PLpro (C) RdRp, during 50 ns MD simulation.

Figure 11 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021

Figure 11 The RMSF plot of Coumermycin complex with SARS-CoV-2 (A) Mpro (B) PLpro (C) RdRp, at 50 ns simulation.

Figure 5 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021

Figure 5 2D poses of (A) Novobiocin; (C) Clorobiocin; (B) hydroxychloroquine; (D) N3; docked into the active site of SARS-CoV-2 main protease.

Figure 9 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021

Figure 9 (A) surface map (B) 2D poses showing ligand interactions of Coumermycin; docked into the active site of SARS-CoV-2 RNA-dependent RNA polymerase (PDB: 7bv2).

Figure 4 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021

Figure 4 (A) Structure of standard inhibitor of SARS-CoV-2 main protease, N3, (B) 2D pose for the interaction of hydroxychloroquine into the active site of SARS-Cov-2 main protease enzyme.

Figure 8 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021

Figure 8 (A) surface map (B) 2D poses showing ligand interactions of Coumermycin; docked into the active site of SARS-CoV-2 papain-like protease (PDB: 6wx4).

Figure 10 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021

Figure 10 The RMSD plot of Coumermycin complex with SARS-CoV-2 (A) Mpro (B) PLpro (C) RdRp, at 50 ns simulation.