7LB7
| Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with Telaprevir | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase | Authors: | Kovalevsky, A.Y, Kneller, D.W, Coates, L. | Deposit date: | 2021-01-07 | Release date: | 2021-01-20 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | Direct Observation of Protonation State Modulation in SARS-CoV-2 Main Protease upon Inhibitor Binding with Neutron Crystallography. J.Med.Chem., 64, 2021
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7LAB
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7LAA
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7DTE
| SARS-CoV-2 RdRP catalytic complex with T33-1 RNA | Descriptor: | Non-structural protein 7, Non-structural protein 8, RNA (33-MER), ... | Authors: | Wang, Q, Gong, P. | Deposit date: | 2021-01-04 | Release date: | 2021-10-20 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Remdesivir overcomes the S861 roadblock in SARS-CoV-2 polymerase elongation complex. Cell Rep, 37, 2021
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7BF5
| Crystal structure of SARS-CoV-2 macrodomain in complex with ADP-ribose-phosphate (ADP-ribose-2'-phosphate, ADPRP) | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, NSP3 macrodomain, ... | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-31 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain. Acs Med.Chem.Lett., 12, 2021
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7BF3
| Crystal structure of SARS-CoV-2 macrodomain in complex with adenosine | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE, MAGNESIUM ION, ... | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-31 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain. Acs Med.Chem.Lett., 12, 2021
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7BF6
| Crystal structure of SARS-CoV-2 macrodomain in complex with remdesivir metabolite GS-441524 | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile, 1,2-ETHANEDIOL, Papain-like protease nsp3 | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-31 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain. Acs Med.Chem.Lett., 12, 2021
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7BF4
| Crystal structure of SARS-CoV-2 macrodomain in complex with GMP | Descriptor: | 1,2-ETHANEDIOL, GUANOSINE-5'-MONOPHOSPHATE, NSP3 macrodomain | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-31 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain. Acs Med.Chem.Lett., 12, 2021
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7L8I
| SARS-CoV-2 Main Protease (Mpro) in Complex with Rupintrivir (P21) | Descriptor: | 3C-like proteinase, 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER | Authors: | Lockbaum, G.J, Henes, M, Lee, J.M, Timm, J, Nalivaika, E.A, Yilmaz, N.K, Thompson, P.R, Schiffer, C.A. | Deposit date: | 2020-12-31 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Pan-3C Protease Inhibitor Rupintrivir Binds SARS-CoV-2 Main Protease in a Unique Binding Mode. Biochemistry, 60, 2021
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7L8J
| SARS-CoV-2 Main Protease (Mpro) in Complex with Rupintrivir (P21212) | Descriptor: | 3C-like proteinase, 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER | Authors: | Lockbaum, G.J, Henes, M, Lee, J.M, Timm, J, Nalivaika, E.A, Yilmaz, N.K, Thompson, P.R, Schiffer, C.A. | Deposit date: | 2020-12-31 | Release date: | 2021-09-22 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Pan-3C Protease Inhibitor Rupintrivir Binds SARS-CoV-2 Main Protease in a Unique Binding Mode. Biochemistry, 60, 2021
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7L7A
| Solution Structure of NuxVA | Descriptor: | NuxVA | Authors: | Mari, F, Dovell, S. | Deposit date: | 2020-12-28 | Release date: | 2021-01-13 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Conus venom fractions inhibit the adhesion of Plasmodium falciparum erythrocyte membrane protein 1 domains to the host vascular receptors. J Proteomics, 234, 2020
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7L7F
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7L7K
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7BE7
| Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | Deposit date: | 2020-12-22 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci, 22, 2021
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7L4Z
| Structure of SARS-CoV-2 spike RBD in complex with cyclic peptide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACE-DTY-LYS-ALA-GLY-VAL-VAL-TYR-GLY-TYR-ASN-ALA-TRP-ILE-ARG-CYS-NH2, Spike protein S1 | Authors: | Christie, M, Mackay, J.P, Passioura, T, Payne, R.J. | Deposit date: | 2020-12-21 | Release date: | 2021-06-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.96 Å) | Cite: | Discovery of Cyclic Peptide Ligands to the SARS-CoV-2 Spike Protein Using mRNA Display. Acs Cent.Sci., 7, 2021
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7L5D
| The crystal structure of SARS-CoV-2 Main Protease in complex with demethylated analog of masitinib | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Tan, K, Maltseva, N.I, Jedrzejczak, R.P, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-12-21 | Release date: | 2020-12-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Masitinib is a broad coronavirus 3CL inhibitor that blocks replication of SARS-CoV-2. Science, 373, 2021
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7DPV
| SARS-CoV-2 3CL protease (3CLpro) in complex with 7-O-methyl-dihydromyricetin | Descriptor: | (2S,3S)-3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one, 3C-like proteinase | Authors: | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | Deposit date: | 2020-12-21 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease. Nat Commun, 12, 2021
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7DPP
| SARS-CoV-2 3CL protease (3CLpro) in complex with myricetin | Descriptor: | 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, 3C-like proteinase | Authors: | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | Deposit date: | 2020-12-21 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease. Nat Commun, 12, 2021
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7DPU
| SARS-CoV-2 3CL protease (3CLpro) in complex with 7-O-methyl-myricetin | Descriptor: | 3C-like proteinase, 7-methoxy-3,5-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one, GLYCEROL | Authors: | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | Deposit date: | 2020-12-21 | Release date: | 2021-05-12 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease. Nat Commun, 12, 2021
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7DPM
| Crystal structure of SARS-CoV-2 Spike RBD in complex with MW06 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, ... | Authors: | Wang, J, Jiao, S, Wang, R, Zhang, J, Zhang, M, Wang, M. | Deposit date: | 2020-12-20 | Release date: | 2021-02-17 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (3.304 Å) | Cite: | Characterization of MW06, a human monoclonal antibody with cross-neutralization activity against both SARS-CoV-2 and SARS-CoV. Mabs, 13, 2021
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7L3N
| SARS-CoV 2 Spike Protein bound to LY-CoV555 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, LY-CoV555 Fab heavy chain, ... | Authors: | Goldsmith, J.A, McLellan, J.S. | Deposit date: | 2020-12-18 | Release date: | 2021-02-03 | Method: | ELECTRON MICROSCOPY (3.27 Å) | Cite: | LY-CoV555, a rapidly isolated potent neutralizing antibody, provides protection in a non-human primate model of SARS-CoV-2 infection. Biorxiv, 2020
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7L2C
| Crystallographic structure of neutralizing antibody 2-51 in complex with SARS-CoV-2 spike N-terminal domain (NTD) | Descriptor: | 2-51 heavy chain, 2-51 light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Cerutti, G, Reddem, E.R, Shapiro, L. | Deposit date: | 2020-12-16 | Release date: | 2021-02-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.65 Å) | Cite: | Potent SARS-CoV-2 neutralizing antibodies directed against spike N-terminal domain target a single supersite. Cell Host Microbe, 29, 2021
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7L2E
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7L2F
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7L2D
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