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PDB: 1657 results

7AEG
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SARS-CoV-2 main protease in a covalent complex with SDZ 224015 derivative, compound 5
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(benzyloxy)carbonyl]-L-valyl-N-[(1S)-1-(carboxymethyl)-3-fluoro-2-oxopropyl]-L-alaninamide
Authors:Owen, C.D, Redhead, M.A, Lukacik, P, Strain-Damerell, C, Fearon, D, Brewitz, L, Collette, A, Robinson, C, Collins, P, Radoux, C, Navratilova, I, Douangamath, A, von Delft, F, Malla, T.R, Nugen, T, Hull, H, Tumber, A, Schofield, C.J, Hallet, D, Stuart, D.I, Hopkins, A.L, Walsh, M.A.
Deposit date:2020-09-17
Release date:2021-07-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19.
Sci Rep, 11, 2021
7AEH
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SARS-CoV-2 main protease in a covalent complex with a pyridine derivative of ABT-957, compound 1
Descriptor: (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
Authors:Owen, C.D, Redhead, M.A, Lukacik, P, Strain-Damerell, C, Fearon, D, Brewitz, L, Collette, A, Robinson, C, Collins, P, Radoux, C, Navratilova, I, Douangamath, A, von Delft, F, Malla, T.R, Nugen, T, Hull, H, Tumber, A, Schofield, C.J, Hallet, D, Stuart, D.I, Hopkins, A.L, Walsh, M.A.
Deposit date:2020-09-17
Release date:2021-07-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19.
Sci Rep, 11, 2021
7U92
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SARS-CoV-2 Main Protease (Mpro) in Complex with ML1006a
Descriptor: (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, CHLORIDE ION
Authors:Westberg, M, Fernandez, D, Lin, M.Z.
Deposit date:2022-03-09
Release date:2023-09-06
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
7UUP
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SARS-CoV-2 Main Protease S144A (Mpro S144A) 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, CHLORIDE ION
Authors:Westberg, M, Fernandez, D, Lin, M.Z.
Deposit date:2022-04-28
Release date:2023-10-11
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
8UH5
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Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-272
Descriptor: (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-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, DI(HYDROXYETHYL)ETHER
Authors:Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H.
Deposit date:2023-10-06
Release date:2023-12-13
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir
To Be Published
8UH9
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Crystal structure of SARS-CoV-2 main protease E166V mutant in complex with an inhibitor TKB-272
Descriptor: (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-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, DI(HYDROXYETHYL)ETHER
Authors:Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H.
Deposit date:2023-10-07
Release date:2023-12-20
Method:X-RAY DIFFRACTION (2.067 Å)
Cite:TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir
To Be Published
6ZRT
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Crystal structure of SARS CoV2 main protease in complex with inhibitor 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, DIMETHYL SULFOXIDE, Main Protease
Authors:Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R.
Deposit date:2020-07-14
Release date:2020-08-12
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics.
Rsc Med Chem, 12, 2020
7ABU
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Structure of SARS-CoV-2 Main Protease bound to RS102895
Descriptor: 1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1~{H}-3,1-benzoxazine-4,4'-piperidine]-2-one, 3C-like proteinase, DIMETHYL SULFOXIDE, ...
Authors:Guenther, S, Reinke, P.Y.A, 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, Lane, T.J, Dunkel, I, 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:2020-09-08
Release date:2020-12-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7V1T
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A dual Inhibitor Against Main Protease
Descriptor: 3C-like proteinase, 5,8-bis(oxidanylidene)-7-[(2-piperazin-1-ylphenyl)amino]naphthalene-1-sulfonamide
Authors:Yu, W.Y, Xiao, Y.B, Zhao, Y.C.
Deposit date:2021-08-06
Release date:2022-08-10
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.562 Å)
Cite:SARS-CoV-2 Mpro complex with inhibitor
To Be Published
8TPF
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Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease
Descriptor: N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxypropanamide, Non-structural protein 7
Authors:Chua, T.K, Song, Y.
Deposit date:2023-08-04
Release date:2024-01-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease.
Acs Infect Dis., 10, 2024
8TPG
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Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease
Descriptor: (3R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxybutanamide, Non-structural protein 7
Authors:Chua, T.K, Song, Y.
Deposit date:2023-08-04
Release date:2024-01-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.692 Å)
Cite:Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease.
Acs Infect Dis., 10, 2024
8TPI
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Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease
Descriptor: N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-2-hydroxy-2-methylpropanamide, Non-structural protein 7
Authors:Chua, T.K, Song, Y.
Deposit date:2023-08-04
Release date:2024-01-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease.
Acs Infect Dis., 10, 2024
8UH8
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BU of 8uh8 by Molmil
Crystal structure of SARS-CoV-2 main protease E166V (Apo structure)
Descriptor: ORF1a polyprotein
Authors:Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H.
Deposit date:2023-10-07
Release date:2024-01-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir
To Be Published
8TPH
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BU of 8tph by Molmil
Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease
Descriptor: (3R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxybutanamide, Non-structural protein 7
Authors:Chua, T.K, Song, Y.
Deposit date:2023-08-04
Release date:2024-01-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease.
Acs Infect Dis., 10, 2024
8TPB
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Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease
Descriptor: N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-2-chloroacetamide, Non-structural protein 7
Authors:Chua, T.K, Song, Y.
Deposit date:2023-08-04
Release date:2024-01-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease.
Acs Infect Dis., 10, 2024
8TPE
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Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease
Descriptor: N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-3-hydroxypropanamide, Non-structural protein 7
Authors:Chua, T.K, Song, Y.
Deposit date:2023-08-04
Release date:2024-01-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease.
Acs Infect Dis., 10, 2024
8TPD
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Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease
Descriptor: 3C-like proteinase nsp5, N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[3-(2-chloroacetamido)phenyl]furan-2-carboxamide
Authors:Chua, T.K, Song, Y.
Deposit date:2023-08-04
Release date:2024-01-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease.
Acs Infect Dis., 10, 2024
7B2U
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Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 1
Descriptor: (5S)-5-(cyclohexylmethyl)-3-(5-fluoropyridin-3-yl)imidazolidine-2,4-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
Authors:Talibov, V.O.
Deposit date:2020-11-27
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7B5Z
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Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 6
Descriptor: 2-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-methylenepiperidin-1-yl)ethan-1-one, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
Authors:Talibov, V.O.
Deposit date:2020-12-07
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
8TPC
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Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease
Descriptor: N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(2-chloroacetamido)phenyl]furan-2-carboxamide, Non-structural protein 7
Authors:Chua, T.K, Song, Y.
Deposit date:2023-08-04
Release date:2024-01-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease.
Acs Infect Dis., 10, 2024
8R16
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BU of 8r16 by Molmil
Structure of compound 12 bound to SARS-CoV-2 main protease
Descriptor: 1,2-ETHANEDIOL, 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ...
Authors:Mac Sweeney, A, Hazemann, J.
Deposit date:2023-11-01
Release date:2024-02-07
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches
To Be Published
8R12
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BU of 8r12 by Molmil
Structure of compound 8 bound to SARS-CoV-2 main protease
Descriptor: 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile, 3C-like proteinase, CHLORIDE ION, ...
Authors:Mac Sweeney, A, Hazemann, J.
Deposit date:2023-11-01
Release date:2024-02-07
Method:X-RAY DIFFRACTION (1.587 Å)
Cite:Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches
To Be Published
8R14
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BU of 8r14 by Molmil
Structure of compound 11 bound to SARS-CoV-2 main protease
Descriptor: (5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone, 3C-like proteinase, BROMIDE ION, ...
Authors:Mac Sweeney, A, Hazemann, J.
Deposit date:2023-11-01
Release date:2024-02-07
Method:X-RAY DIFFRACTION (1.336 Å)
Cite:Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches
To Be Published
8R11
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Structure of compound 7 bound to SARS-CoV-2 main protease
Descriptor: 1,2-ETHANEDIOL, 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ...
Authors:Mac Sweeney, A, Hazemann, J.
Deposit date:2023-11-01
Release date:2024-02-07
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches
To Be Published
6ZRU
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BU of 6zru by Molmil
Crystal structure of SARS CoV2 main protease in complex with inhibitor Boceprevir
Descriptor: DIMETHYL SULFOXIDE, Main Protease, boceprevir (bound form)
Authors:Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R.
Deposit date:2020-07-14
Release date:2020-08-12
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics.
Rsc Med Chem, 12, 2020

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PDB entries from 2024-06-12

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