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8SK4	Co-structure of SARS-CoV-2 (COVID-19 with covalent pyrazoline based inhibitors) Descriptor: 2-chloro-1-[(5R)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase nsp5, IMIDAZOLE Authors: Knapp, M.S, Ornelas, E. Deposit date: 2023-04-18 Release date: 2023-06-07 Last modified: 2023-06-14 Method: X-RAY DIFFRACTION (2 Å) Cite: Discovery of Potent Pyrazoline-Based Covalent SARS-CoV-2 Main Protease Inhibitors. Chembiochem, 2023
8SKH	Co-structure of SARS-CoV-2 (COVID-19 with covalent pyrazoline based inhibitors Descriptor: 2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase nsp5 Authors: Knapp, M.S, Ornelas, E. Deposit date: 2023-04-19 Release date: 2023-06-07 Last modified: 2023-06-14 Method: X-RAY DIFFRACTION (1.882 Å) Cite: Discovery of Potent Pyrazoline-Based Covalent SARS-CoV-2 Main Protease Inhibitors. Chembiochem, 24, 2023
8SXO	Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H164I Mutant Descriptor: 3C-like proteinase nsp5 Authors: Kohaal, N, Lewandowski, E.M, Wang, J, Chen, Y. Deposit date: 2023-05-23 Release date: 2023-06-14 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (2.76 Å) Cite: Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H164I Mutant To Be Published
8ELG	Crystal Structure of HLA-B*15:01 in complex with spike derived peptide NQKLIANAF from OC43 virus Descriptor: ACETATE ION, Beta-2-microglobulin, NQK-OC43 peptide, ... Authors: Murdolo, L.D, Gras, S. Deposit date: 2022-09-24 Release date: 2023-06-14 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.65 Å) Cite: A common allele of HLA is associated with asymptomatic SARS-CoV-2 infection. Nature, 620, 2023
8ELH	Crystal Structure of HLA-B*15:01 in complex with spike derived peptide NQKLIANQF from SARS-CoV-2 virus Descriptor: ACETATE ION, Beta-2-microglobulin, DI(HYDROXYETHYL)ETHER, ... Authors: Murdolo, L.D, Gras, S. Deposit date: 2022-09-24 Release date: 2023-06-14 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.85 Å) Cite: A common allele of HLA is associated with asymptomatic SARS-CoV-2 infection. Nature, 620, 2023
8EOO	Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing human antibodies WRAIR-2063 and WRAIR-2151 Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Spike protein S1, ... Authors: Jensen, J.L, Sankhala, R.S, Joyce, M.G. Deposit date: 2022-10-03 Release date: 2023-06-14 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.77 Å) Cite: Targeting the Spike Receptor Binding Domain Class V Cryptic Epitope by an Antibody with Pan-Sarbecovirus Activity. J.Virol., 97, 2023
7Y6L	The SARS-CoV-2 receptor binding domain bound with the Fab fragment of a human neutralizing antibody Ab816 Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Ab816 heavy chain, Ab816 light chain, ... Authors: Uchikubo, T, Shirouzu, M. Deposit date: 2022-06-21 Release date: 2023-06-21 Last modified: 2023-09-13 Method: ELECTRON MICROSCOPY (3.5 Å) Cite: Potent neutralizing broad-spectrum antibody against SARS-CoV-2 generated from dual-antigen-specific B cells from convalescents. Iscience, 26, 2023
7Y6N	The SARS-CoV-2 receptor binding domain bound with the Fab fragment of a human neutralizing antibody Ab803 Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Ab803 heavy chain, Ab803 light chain, ... Authors: Uchikubo, T, Shirouzu, M. Deposit date: 2022-06-21 Release date: 2023-06-21 Last modified: 2023-09-13 Method: ELECTRON MICROSCOPY (4.4 Å) Cite: Potent neutralizing broad-spectrum antibody against SARS-CoV-2 generated from dual-antigen-specific B cells from convalescents. Iscience, 26, 2023
8DIC	Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors Descriptor: 3C-like proteinase nsp5, 5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde Authors: Singh, I, Shoichet, B.K. Deposit date: 2022-06-29 Release date: 2023-06-28 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.09 Å) Cite: Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023
8DIB	Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors Descriptor: 3C-like proteinase nsp5, 5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde Authors: Singh, I, Shoichet, B.K. Deposit date: 2022-06-29 Release date: 2023-06-28 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.17 Å) Cite: Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023
8DIG	Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors Descriptor: (3P)-1-[(4-fluorophenyl)methyl]-3-(isoquinolin-4-yl)imidazolidine-2,4-dione, 3C-like proteinase nsp5 Authors: Singh, I, Shoichet, B.K. Deposit date: 2022-06-29 Release date: 2023-06-28 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.45 Å) Cite: Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023
8DIF	Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors Descriptor: 3C-like proteinase nsp5, 5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde Authors: Singh, I, Shoichet, B.K. Deposit date: 2022-06-29 Release date: 2023-06-28 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.98 Å) Cite: Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023
8DII	Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors Descriptor: (2S)-N-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide, 3C-like proteinase nsp5 Authors: Singh, I, Shoichet, B.K. Deposit date: 2022-06-29 Release date: 2023-06-28 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.59 Å) Cite: Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023
8DIH	Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors Descriptor: (1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione, 3C-like proteinase nsp5 Authors: Singh, I, Shoichet, B.K. Deposit date: 2022-06-29 Release date: 2023-06-28 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.12 Å) Cite: Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023
8DIE	Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors Descriptor: 3C-like proteinase nsp5, 5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde Authors: Singh, I, Shoichet, B.K. Deposit date: 2022-06-29 Release date: 2023-06-28 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023
8DDL	SARS-CoV-2 Main Protease (Mpro) H163A Mutant Apo Structure Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ORF1a polyprotein, ... Authors: Tran, N, McLeod, M.J, Kalyaanamoorthy, S, Ganesan, A, Holyoak, T. Deposit date: 2022-06-18 Release date: 2023-06-28 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.95 Å) Cite: The H163A mutation unravels an oxidized conformation of the SARS-CoV-2 main protease. Nat Commun, 14, 2023
8GOU	Omicron BA.4/5 SARS-CoV-2 S in complex with TH003 Fab Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH003 Fab heavy chain, ... Authors: Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. Deposit date: 2022-08-25 Release date: 2023-06-28 Method: ELECTRON MICROSCOPY (3.7 Å) Cite: Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection. Nat Commun, 14, 2023
8AAA	Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide Descriptor: 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, Spike protein S1, Stapled peptide Authors: Brear, P, Chen, L, Gaynor, K, Harman, M, Dods, R, Hyvonen, M. Deposit date: 2022-06-30 Release date: 2023-06-28 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2. Nat Commun, 14, 2023
8SMT	Crystal structure of antibody WRAIR-2134 in complex with SARS-CoV-2 receptor binding domain Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, WRAIR-2134 Fab heavy chain, ... Authors: Sankhala, R.S, Jensen, J.L, Joyce, M.G. Deposit date: 2023-04-26 Release date: 2023-06-28 Last modified: 2024-02-14 Method: X-RAY DIFFRACTION (3.16 Å) Cite: Antibody targeting of conserved sites of vulnerability on the SARS-CoV-2 spike receptor-binding domain. Structure, 32, 2024
8BON	Structure of the SARS-CoV-2 spike glycoprotein in complex with the macrocyclic peptide S1B3inL1 Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Macrocyclic peptide S1B3inL1, ... Authors: Hurdiss, D.L. Deposit date: 2022-11-15 Release date: 2023-06-28 Last modified: 2023-07-05 Method: ELECTRON MICROSCOPY (3.2 Å) Cite: A broad-spectrum macrocyclic peptide inhibitor of the SARS-CoV-2 spike protein. Proc.Natl.Acad.Sci.USA, 120, 2023
7YVN	Omicron BA.4/5 SARS-CoV-2 S in complex with TH281 Fab Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH281 Fab heavy chain, ... Authors: Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. Deposit date: 2022-08-19 Release date: 2023-06-28 Method: ELECTRON MICROSCOPY (3.4 Å) Cite: Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection. Nat Commun, 14, 2023
7Z8O	Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide Descriptor: 2,4,6-tris(chloromethyl)-1,3,5-triazine, GLYCEROL, Spike protein S1, ... Authors: Brear, P, Chen, L, Gaynor, K, Harman, M, Dods, R, Hyvonen, M. Deposit date: 2022-03-18 Release date: 2023-06-28 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (0.96 Å) Cite: Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2. Nat Commun, 14, 2023
7YVP	Omicron BA.4/5 SARS-CoV-2 S in complex with TH272/281 Fab Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH272 Fab heavy chain, ... Authors: Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. Deposit date: 2022-08-19 Release date: 2023-06-28 Method: ELECTRON MICROSCOPY (3.8 Å) Cite: Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection. Nat Commun, 14, 2023
7YVG	Omicron BA.4/5 SARS-CoV-2 S in complex with TH132 Fab Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH132 Fab heavy chain, ... Authors: Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. Deposit date: 2022-08-19 Release date: 2023-06-28 Method: ELECTRON MICROSCOPY (3.4 Å) Cite: Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection. Nat Commun, 14, 2023
7YVK	Omicron BA.4/5 SARS-CoV-2 S in complex with TH272 Fab Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH272 Fab heavy chain, ... Authors: Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. Deposit date: 2022-08-19 Release date: 2023-06-28 Method: ELECTRON MICROSCOPY (3.2 Å) Cite: Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection. Nat Commun, 14, 2023

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