8IGN
 
 | | Crystal structure of SARS-CoV-2 main protease in complex with RAY1216 | | Descriptor: | (3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide, 3C-like proteinase nsp5 | | Authors: | Huang, X, Zhou, B, Xu, J, Yang, Z, Zhong, N, Xiong, X. | | Deposit date: | 2023-02-21 | | Release date: | 2023-04-05 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir.
Nat Microbiol, 9, 2024
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7KOJ
 | | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494 inhibitor | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide, ACETATE ION, ... | | Authors: | Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-11-09 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494
to be published
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7M1Y
 | | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with ebselen | | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | Authors: | Osipiuk, J, Tesar, C, Endres, M, Maltseva, N, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2021-03-15 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with ebselen
to be published
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7RZC
 | | Papain-Like Protease of SARS CoV-2 in complex with Jun9-84-3 inhibitor | | Descriptor: | (1R)-N-[(1H-indol-3-yl)methyl]-N-methyl-1-(naphthalen-1-yl)ethan-1-amine, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Osipiuk, J, Tesar, C, Endres, M, Wang, J, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2021-08-27 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Papain-Like Protease of SARS CoV-2 in complex with Jun9-84-3 inhibitor
To be Published
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8HTV
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3a | | Descriptor: | 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-sulfanyl-ethanone, 3C-like proteinase | | Authors: | Su, H.X, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2022-12-21 | | Release date: | 2023-08-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Discovery and Mechanism Study of SARS-CoV-2 3C-like Protease Inhibitors with a New Reactive Group.
J.Med.Chem., 66, 2023
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8RV5
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7TOB
 | | Crystal structure of the SARS-CoV-2 Omicron main protease (Mpro) in complex with inhibitor GC376 | | 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 nsp5, DI(HYDROXYETHYL)ETHER | | Authors: | Sacco, M.D, Wang, J, Chen, Y. | | Deposit date: | 2022-01-24 | | Release date: | 2022-02-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The P132H mutation in the main protease of Omicron SARS-CoV-2 decreases thermal stability without compromising catalysis or small-molecule drug inhibition.
Cell Res., 32, 2022
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7WYM
 | | Structure of the SARS-COV-2 main protease with 337 inhibitor | | Descriptor: | 3C-like proteinase nsp5, N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide | | Authors: | Qin, B, Hou, P, Gao, X, Cui, S. | | Deposit date: | 2022-02-16 | | Release date: | 2022-06-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Acrylamide fragment inhibitors that induce unprecedented conformational distortions in enterovirus 71 3C and SARS-CoV-2 main protease.
Acta Pharm Sin B, 12, 2022
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7JIV
 | | The crystal structure of Papain-Like Protease of SARS CoV-2 , C111S mutant, in complex with PLP_Snyder530 inhibitor | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(acryloylamino)-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide, ACETATE ION, ... | | Authors: | Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-07-23 | | Release date: | 2020-08-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure of papain-like protease from SARS-CoV-2 and its complexes with non-covalent inhibitors.
Nat Commun, 12, 2021
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8HVW
 | | Crystal structure of SARS-Cov-2 main protease M49I mutant in complex with PF07304814 | | Descriptor: | 3C-like proteinase nsp5, [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate | | Authors: | Zou, X.F, Zhang, J, Li, J. | | Deposit date: | 2022-12-28 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structures of main protease (M pro ) mutants of SARS-CoV-2 variants bound to PF-07304814.
Mol Biomed, 4, 2023
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7NTV
 | | Crystal structure of SARS CoV2 main protease in complex with DN_EG_002 (modelled using PanDDA event map) | | Descriptor: | 2-acetamido-N-cyclopropyl-5-phenyl-thiophene-3-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | | Deposit date: | 2021-03-10 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.065 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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7XB4
 | | Crystal structure of SARS-Cov-2 main protease D48N mutant in complex with PF07321332 | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, Replicase polyprotein 1a | | Authors: | Hu, X.H, Li, J, Zhang, J. | | Deposit date: | 2022-03-20 | | Release date: | 2023-03-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystal structure of SARS-Cov-2 main protease D48N mutant in complex with PF07321332
To Be Published
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7V7M
 | | crystal structure of SARS-CoV-2 3CL protease | | Descriptor: | 3C-like proteinase | | Authors: | Yi, Y, Zhang, M, Ye, M. | | Deposit date: | 2021-08-21 | | Release date: | 2022-06-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Schaftoside inhibits 3CL pro and PL pro of SARS-CoV-2 virus and regulates immune response and inflammation of host cells for the treatment of COVID-19.
Acta Pharm Sin B, 12, 2022
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8SPJ
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7TIV
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB48 | | Descriptor: | (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, MAGNESIUM ION | | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
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7XB3
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7U29
 | | Structure of SARS-CoV-2 Mpro mutant (K90R) in complex with Nirmatrelvir (PF-07321332) | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | Deposit date: | 2022-02-23 | | Release date: | 2022-03-09 | | Last modified: | 2022-06-15 | | Method: | X-RAY DIFFRACTION (2.088 Å) | | Cite: | Structural basis for the in vitro efficacy of nirmatrelvir against SARS-CoV-2 variants.
J.Biol.Chem., 298, 2022
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8GQT
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7JIR
 | | The crystal structure of Papain-Like Protease of SARS CoV-2 , C111S mutant, in complex with PLP_Snyder457 inhibitor | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide, ACETATE ION, ... | | Authors: | Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-07-23 | | Release date: | 2020-08-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structure of papain-like protease from SARS-CoV-2 and its complexes with non-covalent inhibitors.
Nat Commun, 12, 2021
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7TVX
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7VK0
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7VK3
 | | Crystal Structure of SARS-CoV-2 Mpro at 2.10 A resolution-2 | | Descriptor: | 3C-like proteinase | | Authors: | DeMirci, H, Guven, O. | | Deposit date: | 2021-09-29 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 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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7VK4
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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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8RZD
 | | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 9 | | 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-(3-hydroxyphenyl)benzoic acid, ... | | Authors: | Kalnins, G. | | Deposit date: | 2024-02-12 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 9
To Be Published
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