8RV7
| SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 4 | Descriptor: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-oxidanylprop-1-ynyl)benzoic acid, ... | Authors: | Kalnins, G. | Deposit date: | 2024-01-31 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 4 To Be Published
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8D35
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8DL9
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8DLB
| Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z2799209083 | Descriptor: | 1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase | Authors: | Kovalevsky, A.Y, Coates, L, Kneller, D.W. | Deposit date: | 2022-07-07 | Release date: | 2023-05-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2. J.Chem.Inf.Model., 63, 2023
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8DKL
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8CYZ
| Crystal structure of SARS-CoV-2 Mpro with compound C4 | Descriptor: | 3C-like proteinase, N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-[4-(methylsulfanyl)phenyl]acetamide | Authors: | Worrall, L.J, Lee, J, Strynadka, N.C.J. | Deposit date: | 2022-05-24 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants. Emerg Microbes Infect, 12, 2023
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6XQS
| Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease 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: | Kneller, D.W, Kovalevsky, A, Coates, L. | Deposit date: | 2020-07-10 | Release date: | 2020-07-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Malleability of the SARS-CoV-2 3CL M pro Active-Site Cavity Facilitates Binding of Clinical Antivirals. Structure, 28, 2020
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8V7W
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8STY
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8AZI
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8AZO
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8E4J
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8V8G
| Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-196) in complex with ensitrelvir (ESV) | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | Authors: | Kovalevsky, A, Coates, L. | Deposit date: | 2023-12-05 | Release date: | 2024-05-29 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease. J.Mol.Biol., 436, 2024
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6WTJ
| Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | Authors: | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2020-05-02 | Release date: | 2020-05-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication. Nat Commun, 11, 2020
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7GIJ
| Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-5d65ec79-1 (Mpro-P0097) | Descriptor: | (4S)-6-chloro-4-[2-(dimethylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7ULT
| Crystal Structure of SARS-CoV-2 Nsp16/10 Heterodimer Apo-Form. | Descriptor: | 2'-O-methyltransferase, FORMIC ACID, Non-structural protein 10, ... | Authors: | Minasov, G, Shuvalova, L, Brunzelle, J.S, Rosas-Lemus, M, Kiryukhina, O, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2022-04-05 | Release date: | 2022-04-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structure of SARS-CoV-2 Nsp16/10 Heterodimer Apo-Form. To Be Published
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7S3K
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8TYJ
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7D7K
| The crystal structure of SARS-CoV-2 papain-like protease in apo form | Descriptor: | 1,2-ETHANEDIOL, CAFFEINE, Non-structural protein 3, ... | Authors: | Zhao, Y, Sun, L, Yang, H.T, Rao, Z.H. | Deposit date: | 2020-10-04 | Release date: | 2021-04-21 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | High-throughput screening identifies established drugs as SARS-CoV-2 PLpro inhibitors. Protein Cell, 12, 2021
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7JQ5
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8 | Descriptor: | 3C-like proteinase, N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE | Authors: | Yang, K, Liu, W. | Deposit date: | 2020-08-10 | Release date: | 2020-12-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*. Chemmedchem, 16, 2021
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7VJZ
| Crystal Structure of SARS-CoV-2 Mpro at 1.90 A resolution-7 | Descriptor: | 3C-like proteinase | Authors: | DeMirci, H, Tokay, N. | Deposit date: | 2021-09-29 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography Crystals, 11, 2021
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7VJY
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7GID
| Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-2d450e86-1 (Mpro-P0066) | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7YBG
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8C5M
| SARS-CoV-2 nsp10-16 methyltransferase in complex with MTA | Descriptor: | 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Kremling, V, Sprenger, J, Oberthuer, D, Falke, S. | Deposit date: | 2023-01-09 | Release date: | 2023-03-01 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of Tubercidin and Adenosine bound to the active site of the SARS-CoV-2 methyltransferase nsp10-16 To Be Published
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