7Z59
 
 | | SARS-CoV-2 main protease (Mpro) covalently modified with a penicillin derivative | | Descriptor: | (3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5 | | Authors: | Owen, C.D, Malla, T.R, Brewitz, L, Lukacik, P, Strain-Damerell, C, Mikolajek, H, Muntean, D.G, Aslam, H, Salah, E, Tumber, A, Schofield, C.J, Walsh, M.A. | | Deposit date: | 2022-03-08 | | Release date: | 2022-06-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Penicillin Derivatives Inhibit the SARS-CoV-2 Main Protease by Reaction with Its Nucleophilic Cysteine.
J.Med.Chem., 65, 2022
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7Z3U
 | | Crystal structure of SARS-CoV-2 Main Protease after incubation with Sulfo-Calpeptin | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, Calpeptin, ... | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2022-03-02 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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7Z2K
 | | Crystal structure of SARS-CoV-2 Main Protease in orthorhombic space group p212121 | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2022-02-28 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections
To Be Published
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7Z4S
 | | Crystal structure of SARS-CoV-2 Mpro in complex with cyclic peptide GM4 including unnatural amino acids. | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Owen, C.D, Miura, T, Malla, T, Lukacik, L, Strain-Damerell, C.M, Tumber, A, Brewitz, L, McDonough, M.A, Salah, E, Terasaka, N, Katoh, T, Kawamura, A, Schofield, C.J, Suga, H, Walsh, M.A. | | Deposit date: | 2022-03-04 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | In vitro selection of macrocyclic peptide inhibitors containing cyclic gamma 2,4 -amino acids targeting the SARS-CoV-2 main protease.
Nat.Chem., 15, 2023
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2LIZ
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2C3S
 | | Structure Of Sars Cov Main Proteinase At 1.9 A (Ph6.5) | | Descriptor: | SARS COV 3C-LIKE PROTEINASE | | Authors: | Xu, T, Ooi, A, Lee, H.-C, Lescar, J. | | Deposit date: | 2005-10-12 | | Release date: | 2005-10-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of the Sars Coronavirus Main Proteinase as an Active C2 Crystallographic Dimer.
Acta Crystallogr.,Sect.F, 61, 2005
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2BX3
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2BX4
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2ALV
 | | X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed anti-viral inhibitors | | Descriptor: | N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE, Replicase polyprotein 1ab | | Authors: | Ghosh, A.K, Xi, K, Ratia, K, Santarsiero, B.D, Fu, W, Harcourt, B.H, Rota, P.A, Baker, S.C, Johnson, M.E, Mesecar, A.D. | | Deposit date: | 2005-08-08 | | Release date: | 2006-08-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design and synthesis of peptidomimetic severe acute respiratory syndrome chymotrypsin-like protease inhibitors.
J.Med.Chem., 48, 2005
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2AMP
 | | Crystal Structure Of Porcine Transmissible Gastroenteritis Virus Mpro in Complex with an Inhibitor N1 | | Descriptor: | 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]-L-ALANYL-L-VALYL-N~1~-((1S)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE | | Authors: | Yang, H, Xue, X, Yang, K, Zhao, Q, Bartlam, M, Rao, Z. | | Deposit date: | 2005-08-10 | | Release date: | 2005-09-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design of Wide-Spectrum Inhibitors Targeting Coronavirus Main Proteases.
Plos Biol., 3, 2005
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2OP9
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2AMD
 | | Crystal Structure Of SARS_CoV Mpro in Complex with an Inhibitor N9 | | Descriptor: | 3C-like proteinase, N-(3-FUROYL)-D-VALYL-L-VALYL-N~1~-((1R,2Z)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-D-LEUCINAMIDE | | Authors: | Yang, H, Xue, X, Yang, K, Zhao, Q, Bartlam, M, Rao, Z. | | Deposit date: | 2005-08-09 | | Release date: | 2005-09-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Design of Wide-Spectrum Inhibitors Targeting Coronavirus Main Proteases.
Plos Biol., 3, 2005
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2AMQ
 | | Crystal Structure Of SARS_CoV Mpro in Complex with an Inhibitor N3 | | Descriptor: | 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE | | Authors: | Yang, H, Xue, X, Yang, K, Zhao, Q, Bartlam, M, Rao, Z. | | Deposit date: | 2005-08-10 | | Release date: | 2005-09-13 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design of Wide-Spectrum Inhibitors Targeting Coronavirus Main Proteases.
Plos Biol., 3, 2005
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2PWX
 | | Crystal structure of G11A mutant of SARS-CoV 3C-like protease | | Descriptor: | 3C-like proteinase | | Authors: | Chen, S, Hu, T, Jiang, H, Shen, X. | | Deposit date: | 2007-05-14 | | Release date: | 2007-10-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Mutation of Gly-11 on the dimer interface results in the complete crystallographic dimer dissociation of severe acute respiratory syndrome coronavirus 3C-like protease: crystal structure with molecular dynamics simulations.
J.Biol.Chem., 283, 2008
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2D2D
 | | Crystal Structure Of SARS-CoV Mpro in Complex with an Inhibitor I2 | | Descriptor: | 3C-like proteinase, ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L-VALYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENT-2-ENOATE | | Authors: | Yang, H, Bartlam, M, Xue, X, Yang, K, Liang, W, Ding, Y, Rao, Z. | | Deposit date: | 2005-09-08 | | Release date: | 2005-09-20 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design of Wide-Spectrum Inhibitors Targeting Coronavirus Main Proteases.
Plos Biol., 3, 2005
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2DUC
 | | Crystal structure of SARS coronavirus main proteinase(3CLPRO) | | Descriptor: | Replicase polyprotein 1ab | | Authors: | Wang, H, Kim, Y.T, Muramatsu, T, Takemoto, C, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2006-07-21 | | Release date: | 2007-07-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | SARS-CoV 3CL protease cleaves its C-terminal autoprocessing site by novel subsite cooperativity
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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2Q6F
 | | Crystal structure of infectious bronchitis virus (IBV) main protease in complex with a Michael acceptor inhibitor N3 | | Descriptor: | Infectious bronchitis virus (IBV) main protease, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE | | Authors: | Xue, X.Y, Yang, H.T, Xue, F, Bartlam, M, Rao, Z.H. | | Deposit date: | 2007-06-05 | | Release date: | 2008-02-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of two coronavirus main proteases: implications for substrate binding and antiviral drug design.
J.Virol., 82, 2008
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2Q6D
 | | Crystal structure of infectious bronchitis virus (IBV) main protease | | Descriptor: | Infectious bronchitis virus (IBV) main protease | | Authors: | Xue, X.Y, Yang, H.T, Xue, F, Bartlam, M, Rao, Z.H. | | Deposit date: | 2007-06-04 | | Release date: | 2008-02-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structures of two coronavirus main proteases: implications for substrate binding and antiviral drug design.
J.Virol., 82, 2008
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2Q6G
 | | Crystal structure of SARS-CoV main protease H41A mutant in complex with an N-terminal substrate | | Descriptor: | Polypeptide chain, severe acute respiratory syndrome coronavirus (SARS-CoV) | | Authors: | Xue, X.Y, Yang, H.T, Xue, F, Bartlam, M, Rao, Z.H. | | Deposit date: | 2007-06-05 | | Release date: | 2008-02-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structures of two coronavirus main proteases: implications for substrate binding and antiviral drug design.
J.Virol., 82, 2008
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2QCY
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2QC2
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2QIQ
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2H2Z
 | | Crystal structure of SARS-CoV main protease with authentic N and C-termini | | Descriptor: | Replicase polyprotein 1ab | | Authors: | Yang, H, Xue, X, Shen, W, Zhao, Q, Rao, Z. | | Deposit date: | 2006-05-20 | | Release date: | 2007-04-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Production of authentic SARS-CoV M(pro) with enhanced activity: application as a novel tag-cleavage endopeptidase for protein overproduction
J.Mol.Biol., 366, 2007
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2GT7
 | | Crystal structure of SARS coronavirus main peptidase at pH 6.0 in the space group P21 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3C-like proteinase | | Authors: | Lee, T.-W, Cherney, M.M, Huitema, C, Liu, J, James, K.E, Powers, J.C, Eltis, L.D, James, M.N.G. | | Deposit date: | 2006-04-27 | | Release date: | 2006-12-26 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Crystal Structures Reveal an Induced-fit Binding of a Substrate-like Aza-peptide Epoxide to SARS Coronavirus Main Peptidase.
J.Mol.Biol., 366, 2007
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2GTB
 | | Crystal structure of SARS coronavirus main peptidase (with an additional Ala at the N-terminus of each protomer) inhibited by an aza-peptide epoxide in the space group P43212 | | Descriptor: | (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE, 3C-like proteinase, ACETIC ACID | | Authors: | Lee, T.-W, Cherney, M.M, Huitema, C, Liu, J, James, K.E, Powers, J.C. | | Deposit date: | 2006-04-27 | | Release date: | 2006-12-26 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures Reveal an Induced-fit Binding of a Substrate-like Aza-peptide Epoxide to SARS Coronavirus Main Peptidase.
J.Mol.Biol., 366, 2007
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