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PDB: 1657 results

7UKK
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Room-temperature X-ray structure of SARS-CoV-2 main protease in complex with GC-376
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
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2022-04-01
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain.
Commun Biol, 5, 2022
8RJV
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Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3778 (compound 12 in publication)
Descriptor: (phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, 3C-like proteinase nsp5
Authors:Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A.
Deposit date:2023-12-21
Release date:2024-05-29
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs.
J.Med.Chem., 2024
7UJG
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Room-temperature X-ray structure of monomeric SARS-CoV-2 main protease catalytic domain (MPro1-196) in complex with GC-376
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
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2022-03-30
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain.
Commun Biol, 5, 2022
7UJU
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BU of 7uju by Molmil
Room-temperature X-ray structure of monomeric SARS-CoV-2 main protease catalytic domain (MPro1-196) in complex with nirmatrelvir
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:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2022-03-31
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain.
Commun Biol, 5, 2022
7UJ9
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Room-temperature X-ray structure of monomeric SARS-CoV-2 main protease catalytic domain (MPro1-199)
Descriptor: 3C-like proteinase nsp5
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2022-03-30
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain.
Commun Biol, 5, 2022
8UAB
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SARS-CoV-2 main protease (Mpro) complex with AC1115
Descriptor: 3C-like proteinase nsp5, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
Authors:DuPrez, K.T, Chao, A, Han, F.Q.
Deposit date:2023-09-20
Release date:2024-02-07
Method:X-RAY DIFFRACTION (1.781 Å)
Cite:SARS-CoV-2 main protease (Mpro) complex with AC1115
To Be Published
8UIF
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Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A
Descriptor: 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2S)-oxolan-2-yl]-3-[(3S)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide
Authors:Concha, N.O, Williams, S.P.
Deposit date:2023-10-10
Release date:2024-02-14
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024
8ULD
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BU of 8uld by Molmil
SARA CoV-2 3C-like protease in complex with GSK3487016A
Descriptor: 1,2-ETHANEDIOL, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide, Replicase polyprotein 1a
Authors:Williams, S.P, Concha, N.O.
Deposit date:2023-10-16
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024
8UIA
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Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365097A
Descriptor: 3C-like proteinase nsp5, CHLORIDE ION, GLYCEROL, ...
Authors:Concha, N.O, Williams, S.P.
Deposit date:2023-10-10
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024
7BUY
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BU of 7buy by Molmil
The crystal structure of COVID-19 main protease in complex with carmofur
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, hexylcarbamic acid
Authors:Zhao, Y, Zhang, B, Jin, Z, Liu, X, Yang, H, Rao, Z.
Deposit date:2020-04-08
Release date:2020-04-29
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural basis for the inhibition of SARS-CoV-2 main protease by antineoplastic drug carmofur.
Nat.Struct.Mol.Biol., 27, 2020
7BRP
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BU of 7brp by Molmil
Crystal structure of the 2019-nCoV main protease complexed with Boceprevir
Descriptor: 3C-like proteinase, boceprevir (bound form)
Authors:Fu, L.F.
Deposit date:2020-03-29
Release date:2020-05-13
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease.
Nat Commun, 11, 2020
8SPJ
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BU of 8spj by Molmil
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) N28T Mutant
Descriptor: 3C-like proteinase nsp5
Authors:Kohaal, N, Lewandowski, E.M, Wang, J, Chen, Y.
Deposit date:2023-05-03
Release date:2023-05-24
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Crystal Structure of SARS-CoV-2 Main Protease (Mpro) N28T Mutant
To Be Published
8SK4
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Co-structure of SARS-CoV-2 (COVID-19 with covalent pyrazoline based inhibitors)
Descriptor: 2-chloro-1-[(5R)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase nsp5, IMIDAZOLE
Authors:Knapp, M.S, Ornelas, E.
Deposit date:2023-04-18
Release date:2023-06-07
Last modified:2023-06-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Potent Pyrazoline-Based Covalent SARS-CoV-2 Main Protease Inhibitors.
Chembiochem, 2023
7BQY
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THE CRYSTAL STRUCTURE OF COVID-19 MAIN PROTEASE IN COMPLEX WITH AN INHIBITOR N3 at 1.7 angstrom
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:Liu, X, Zhang, B, Jin, Z, Yang, H, Rao, Z.
Deposit date:2020-03-26
Release date:2020-04-22
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors.
Nature, 582, 2020
8SKH
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BU of 8skh by Molmil
Co-structure of SARS-CoV-2 (COVID-19 with covalent pyrazoline based inhibitors
Descriptor: 2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase nsp5
Authors:Knapp, M.S, Ornelas, E.
Deposit date:2023-04-19
Release date:2023-06-07
Last modified:2023-06-14
Method:X-RAY DIFFRACTION (1.882 Å)
Cite:Discovery of Potent Pyrazoline-Based Covalent SARS-CoV-2 Main Protease Inhibitors.
Chembiochem, 24, 2023
7UU9
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Crystal structure of the SARS-CoV-2 main protease in its apo-form
Descriptor: 3C-like proteinase nsp5
Authors:Yang, K.S, Liu, W.R.
Deposit date:2022-04-28
Release date:2023-01-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
8I30
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BU of 8i30 by Molmil
Crystal structure of the SARS-CoV-2 main protease in complex with 32j
Descriptor: (2~{R})-1-[4,4-bis(fluoranyl)cyclohexyl]carbonyl-4,4-bis(fluoranyl)-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]pyrrolidine-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION
Authors:Zeng, R, Huang, C, Xie, L.W, Wang, K, Liu, Y.Z, Yang, S.Y, Lei, J.
Deposit date:2023-01-16
Release date:2023-08-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery and structure-activity relationship studies of novel alpha-ketoamide derivatives targeting the SARS-CoV-2 main protease.
Eur.J.Med.Chem., 259, 2023
7B2J
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Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 5
Descriptor: 2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ...
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
7AU4
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Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 3
Descriptor: (3~{S})-6-chloranyl-3'-(1,2-oxazol-3-ylmethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
Authors:Talibov, V.O.
Deposit date:2020-11-02
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7B77
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Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 8
Descriptor: 2-(benzotriazol-1-yl)-~{N}-ethyl-~{N}-(furan-3-ylmethyl)ethanamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
Authors:Talibov, V.O.
Deposit date:2020-12-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
8UHO
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BU of 8uho by Molmil
Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A
Descriptor: 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide
Authors:Concha, N.O, Williams, S.P.
Deposit date:2023-10-09
Release date:2024-03-13
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024
8UPV
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BU of 8upv by Molmil
Structure of SARS-Cov2 3CLPro in complex with Compound 33
Descriptor: 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
Authors:Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J.
Deposit date:2023-10-23
Release date:2024-03-06
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
8UPS
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Structure of SARS-Cov2 3CLPro in complex with Compound 5
Descriptor: (1R,2S,5S)-N-{(2S,3R)-4-amino-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 nsp5, PHOSPHATE ION
Authors:Wu, Y, Qiang, D, Zhuang, N, Krishnamurthy, H, Klein, D.J.
Deposit date:2023-10-23
Release date:2024-03-06
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
7BRO
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BU of 7bro by Molmil
Crystal structure of the 2019-nCoV main protease
Descriptor: 3C-like proteinase
Authors:Fu, L.F.
Deposit date:2020-03-29
Release date:2020-05-13
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease.
Nat Commun, 11, 2020
8SXO
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BU of 8sxo by Molmil
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H164I Mutant
Descriptor: 3C-like proteinase nsp5
Authors:Kohaal, N, Lewandowski, E.M, Wang, J, Chen, Y.
Deposit date:2023-05-23
Release date:2023-06-14
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.76 Å)
Cite:Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H164I Mutant
To Be Published

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PDB entries from 2024-06-12

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