7NT3
 
 | | Crystal structure of SARS CoV2 main protease in complex with FSCU015 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide | | Authors: | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | | Deposit date: | 2021-03-08 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.325 Å) | | Cite: | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7X6K
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3w | | Descriptor: | 1H-indole-2-carbaldehyde, 3C-like proteinase | | Authors: | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | | Deposit date: | 2022-03-07 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.
J.Med.Chem., 65, 2022
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8RV4
 | | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 2 | | Descriptor: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-phenyl-benzoic acid, ... | | Authors: | Kalnins, G. | | Deposit date: | 2024-01-31 | | Release date: | 2024-02-14 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural basis for inhibition of the SARS-CoV-2 nsp16 by substrate-based dual site inhibitors.
Chemmedchem, 2024
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8RZC
 | | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 11 | | Descriptor: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-imidazol-1-yl-benzoic acid, ... | | Authors: | Kalnins, G. | | Deposit date: | 2024-02-12 | | Release date: | 2024-02-21 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural basis for inhibition of the SARS-CoV-2 nsp16 by substrate-based dual site inhibitors.
Chemmedchem, 2024
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7XQ7
 | | The complex structure of WT-Mpro | | Descriptor: | 3C-like proteinase nsp5, SODIUM ION | | Authors: | Sahoo, P, Lenka, D.R, Kumar, A. | | Deposit date: | 2022-05-06 | | Release date: | 2023-03-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Detailed Insights into the Inhibitory Mechanism of New Ebselen Derivatives against Main Protease (M pro ) of Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2).
Acs Pharmacol Transl Sci, 6, 2023
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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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8B0T
 | | SARS-CoV-2 Main Protease adduct with Au(PEt3)Br | | Descriptor: | 3C-like proteinase nsp5, GOLD ION | | Authors: | Massai, L, Grifagni, D, De Santis, A, Geri, A, Calderone, V, Cantini, F, Banci, L, Messori, L. | | Deposit date: | 2022-09-08 | | Release date: | 2022-12-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Gold-Based Metal Drugs as Inhibitors of Coronavirus Proteins: The Inhibition of SARS-CoV-2 Main Protease by Auranofin and Its Analogs.
Biomolecules, 12, 2022
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7VK7
 | | Crystal Structure of SARS-CoV-2 Mpro at 2.4 A resolution-11 | | Descriptor: | 3C-like proteinase | | Authors: | DeMirci, H, Dag, C. | | Deposit date: | 2021-09-29 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 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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7VK8
 | | Crystal structure of SARS-CoV-2 Mpro at 2.4 A Resolution | | Descriptor: | 3C-like proteinase | | Authors: | DeMirci, H, Usta, G. | | Deposit date: | 2021-09-29 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 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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8B0S
 | | SARS-COV-2 Main Protease adduct with Au(NHC)Cl | | Descriptor: | 3C-like proteinase nsp5, GOLD ION | | Authors: | Massai, L, Grifagni, D, Desantis, A, Geri, A, Calderone, V, Cantini, F, Messori, L, Banci, L. | | Deposit date: | 2022-09-08 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Gold-Based Metal Drugs as Inhibitors of Coronavirus Proteins: The Inhibition of SARS-CoV-2 Main Protease by Auranofin and Its Analogs.
Biomolecules, 12, 2022
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9FZ4
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7D64
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8IFS
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 7 | | Descriptor: | (8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8R0V
 | | SARS-CoV-2 Mpro (Omicron, P132H) in complex with alpha-ketoamide 13b-K at pH 6.5 | | Descriptor: | 3C-like proteinase nsp5, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | | Authors: | Ibrahim, M, Sun, X, Hilgenfeld, R. | | Deposit date: | 2023-11-01 | | Release date: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | SARS-CoV-2 Omicron (P132H) complex with alpha-ketoamide 13b-K at pH 6.5
To Be Published
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7JRN
 | | Crystal structure of the wild type SARS-CoV-2 papain-like protease (PLPro) with inhibitor GRL0617 | | Descriptor: | 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide, Non-structural protein 3, SULFATE ION, ... | | Authors: | Sacco, M, Ma, C, Wang, J, Chen, Y. | | Deposit date: | 2020-08-12 | | Release date: | 2020-08-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Discovery of SARS-CoV-2 Papain-like Protease Inhibitors through a Combination of High-Throughput Screening and a FlipGFP-Based Reporter Assay.
Acs Cent.Sci., 7, 2021
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8EIR
 | | SARS-CoV-2 polyprotein substrate regulates the stepwise Mpro cleavage reaction | | Descriptor: | 3C-like proteinase nsp5, nsp7-nsp10 of Replicase polyprotein 1a | | Authors: | Narwal, M, Edwards, T, Armache, J.P, Murakami, K.S. | | Deposit date: | 2022-09-15 | | Release date: | 2023-04-26 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.49 Å) | | Cite: | SARS-CoV-2 polyprotein substrate regulates the stepwise M pro cleavage reaction.
J.Biol.Chem., 299, 2023
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6M5I
 | | Crystal structure of 2019-nCoV nsp7-nsp8c complex | | Descriptor: | Non-structural protein 7, Non-structural protein 8 | | Authors: | Yan, L.M, Ge, J, Zhao, Y, Lou, Z.Y, Rao, Z.H. | | Deposit date: | 2020-03-10 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.496 Å) | | Cite: | Crystal structure of 2019-nCoV nsp7-nsp8c complex
To Be Published
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9BRW
 | | SARS-CoV-2 Papain-like Protease (PLpro) with Fragment 7 | | Descriptor: | CHLORIDE ION, N-(2-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Papain-like protease nsp3, ... | | Authors: | Amporndanai, K, Zhao, B, Fesik, S.W. | | Deposit date: | 2024-05-11 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Fragment-Based Screen of SARS-CoV-2 Papain-like Protease (PL pro ).
Acs Med.Chem.Lett., 15, 2024
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8GVY
 | | SARS CoV-2 Mpro in complex with D-3-149 | | Descriptor: | 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE, 3C-like proteinase nsp5 | | Authors: | Liu, M, Huang, H. | | Deposit date: | 2022-09-16 | | Release date: | 2023-09-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | SARS CoV-2 Mpro in complex with D-3-149
To Be Published
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7W9G
 | | Complex structure of Mpro with ebselen-derivative inhibitor | | Descriptor: | 3C-like proteinase nsp5, SELENIUM ATOM | | Authors: | Sahoo, P, Kumar, A. | | Deposit date: | 2021-12-09 | | Release date: | 2022-12-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Detailed Insights into the Inhibitory Mechanism of New Ebselen Derivatives against Main Protease (M pro ) of Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2).
Acs Pharmacol Transl Sci, 6, 2023
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7VVT
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with a covalent inhibitor | | Descriptor: | 3C-like proteinase, N-(3-chlorophenyl)-2-[(2R)-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanamide | | Authors: | Su, H, Nie, T, Li, M, Xu, Y. | | Deposit date: | 2021-11-08 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | In silico screening-based discovery of novel covalent inhibitors of the SARS-CoV-2 3CL protease.
Eur.J.Med.Chem., 231, 2022
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8UOB
 | | SARS-CoV-2 Papain-like protease (PLpro) with Inhibitor Jun12682 | | Descriptor: | 5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(3M,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-2-methylbenzamide, CHLORIDE ION, Papain-like protease nsp3, ... | | Authors: | Ansari, A, Tan, B, Ruiz, F.X, Wang, J, Arnold, E. | | Deposit date: | 2023-10-19 | | Release date: | 2024-04-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model.
Science, 383, 2024
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7Z0P
 | | SARS-COV2 Main Protease in complex with inhibitor MG-131 | | Descriptor: | (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, SODIUM ION | | Authors: | El Kilani, H, Hilgenfeld, R. | | Deposit date: | 2022-02-23 | | Release date: | 2022-04-27 | | Last modified: | 2024-09-18 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
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6ZCT
 | | Nonstructural protein 10 (nsp10) from SARS CoV-2 | | Descriptor: | ZINC ION, nsp10 | | Authors: | Rogstam, A, Nyblom, M, Christensen, S, Sele, C, Lindvall, T, Rasmussen, A.A, Andre, I, Fisher, S.Z, Knecht, W, Kozielski, F. | | Deposit date: | 2020-06-12 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal Structure of Non-Structural Protein 10 from Severe Acute Respiratory Syndrome Coronavirus-2.
Int J Mol Sci, 21, 2020
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8IHO
 | | Crystal structures of SARS-CoV-2 papain-like protease in complex with covalent inhibitors | | Descriptor: | Papain-like protease nsp3, ZINC ION, covalent inhibitor | | Authors: | Wang, Q, Hu, H, Li, M, Xu, Y. | | Deposit date: | 2023-02-23 | | Release date: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structure-Based Design of Potent Peptidomimetic Inhibitors Covalently Targeting SARS-CoV-2 Papain-like Protease.
Int J Mol Sci, 24, 2023
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