8SG6
 
 | | SARS-CoV-2 Main Protease (Mpro) H163A Mutant Reduced with 20mM TCEP | | Descriptor: | 3C-like proteinase nsp5, GLYCEROL | | Authors: | Tran, N, McLeod, M.J, Barwell, S, Kalyaanamoorthy, S, Ganesan, A, Holyoak, T. | | Deposit date: | 2023-04-11 | | Release date: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | The H163A mutation unravels an oxidized conformation of the SARS-CoV-2 main protease.
Nat Commun, 14, 2023
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8DRY
 | | Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp12-nsp13 (C12) cut site sequence | | Descriptor: | DI(HYDROXYETHYL)ETHER, Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site | | Authors: | Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J. | | Deposit date: | 2022-07-21 | | Release date: | 2022-09-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation.
Nat Commun, 13, 2022
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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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7UU7
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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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7RFU
 | | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-10 | | Last modified: | 2022-01-05 | | Method: | X-RAY DIFFRACTION (2.498 Å) | | Cite: | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19.
Science, 374, 2021
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8A4T
 | | crystal structures of diastereomer (S,S,S)-13b (13b-K) in complex with the SARS-CoV-2 Mpro | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, ~{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, Hilgenfeld, R, Zhang, L. | | Deposit date: | 2022-06-13 | | Release date: | 2022-10-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Diastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main Protease.
J.Med.Chem., 65, 2022
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7N33
 | | SARS-CoV-2 Nsp15 endoribonuclease pre-cleavage state | | Descriptor: | RNA (5'-R(*A)-D(*(UFT))-R(P*A)-3'), Uridylate-specific endoribonuclease | | Authors: | Frazier, M.N, Dillard, L.B, Krahn, J.M, Stanley, R.E. | | Deposit date: | 2021-05-31 | | Release date: | 2021-06-09 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Characterization of SARS2 Nsp15 nuclease activity reveals it's mad about U.
Nucleic Acids Res., 49, 2021
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7N0D
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7BV2
 | | The nsp12-nsp7-nsp8 complex bound to the template-primer RNA and triphosphate form of Remdesivir(RTP) | | Descriptor: | MAGNESIUM ION, Non-structural protein 7, Non-structural protein 8, ... | | Authors: | Yin, W, Mao, C, Luan, X, Shen, D, Shen, Q, Su, H, Wang, X, Zhou, F, Zhao, W, Gao, M, Chang, S, Xie, Y.C, Tian, G, Jiang, H.W, Tao, S.C, Shen, J, Jiang, Y, Jiang, H, Xu, Y, Zhang, S, Zhang, Y, Xu, H.E. | | Deposit date: | 2020-04-09 | | Release date: | 2020-04-22 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Structural basis for inhibition of the RNA-dependent RNA polymerase from SARS-CoV-2 by remdesivir.
Science, 368, 2020
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7RVU
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI21 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-3-methyl-L-isovalyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | | Authors: | Yang, K, Sankaran, B, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7RW1
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7S72
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI36 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | | Deposit date: | 2021-09-15 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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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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7P2G
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7JVZ
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6YWL
 | | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with ADP-ribose | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5-DIPHOSPHORIBOSE, MAGNESIUM ION, ... | | Authors: | Schroeder, M, Ni, X, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-29 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 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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8EJ9
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7C2I
 | | Crystal structure of nsp16-nsp10 heterodimer from SARS-CoV-2 in complex with SAM (with additional SAM during crystallization) | | Descriptor: | 2'-O-methyltransferase, Non-structural protein 10, S-ADENOSYLMETHIONINE, ... | | Authors: | Lin, S, Chen, H, Ye, F, Chen, Z.M, Yang, F.L, Zheng, Y, Cao, Y, Qiao, J.X, Yang, S.Y, Lu, G.W. | | Deposit date: | 2020-05-07 | | Release date: | 2020-05-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of SARS-CoV-2 nsp10/nsp16 2'-O-methylase and its implication on antiviral drug design.
Signal Transduct Target Ther, 5, 2020
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7AAP
 | | Nsp7-Nsp8-Nsp12 SARS-CoV2 RNA-dependent RNA polymerase in complex with template:primer dsRNA and favipiravir-RTP | | Descriptor: | MAGNESIUM ION, Non-structural protein 12, Non-structural protein 7, ... | | Authors: | Naydenova, K, Muir, K.W, Wu, L.F, Zhang, Z, Coscia, F, Peet, M, Castro-Hartman, P, Qian, P, Sader, K, Dent, K, Kimanius, D, Sutherland, J.D, Lowe, J, Barford, D, Russo, C.J. | | Deposit date: | 2020-09-04 | | Release date: | 2020-09-23 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Structure of the SARS-CoV-2 RNA-dependent RNA polymerase in the presence of favipiravir-RTP.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7R1U
 | | Crystal structure of SARS-CoV-2 nsp10/nsp16 in complex with the WZ16 inhibitor | | Descriptor: | (2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Klima, M, Boura, E, Li, F, Yazdi, A.K, Vedadi, M. | | Deposit date: | 2022-02-03 | | Release date: | 2022-06-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of SARS-CoV-2 nsp10-nsp16 in complex with small molecule inhibitors, SS148 and WZ16.
Protein Sci., 31, 2022
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7AKU
 | | Structure of SARS-CoV-2 Main Protease bound to Calpeptin. | | Descriptor: | 3C-like proteinase, CHLORIDE ION, Calpeptin | | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-10-02 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7UU8
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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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7MLG
 | | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) Covalently Bound to Compound C63 | | Descriptor: | (2R)-2-[(4-tert-butylphenyl)(ethanesulfonyl)amino]-N-cyclohexyl-2-(pyridin-3-yl)acetamide, 3C-like proteinase | | Authors: | Sharon, I, Stille, J, Tjutrins, J, Wang, G, Venegas, F.A, Hennecker, C, Rueda, A.M, Miron, C.E, Pinus, S, Labarre, A, Patrascu, M.B, Vlaho, D, Huot, M, Mittermaier, A.K, Moitessier, N, Schmeing, T.M. | | Deposit date: | 2021-04-28 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design, synthesis and in vitro evaluation of novel SARS-CoV-2 3CL pro covalent inhibitors.
Eur.J.Med.Chem., 229, 2021
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