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PDB: 1657 results

8AIQ
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Mpro of SARS COV-2 in complex with the MG-87 inhibitor
Descriptor: CHLORIDE ION, Replicase polyprotein 1ab, ~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
Authors:El Kilani, H, Hilgenfeld, R.
Deposit date:2022-07-27
Release date:2023-08-16
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Main Protease SARS-COV-2 in complex with the inhibitor MG-87
To Be Published
8AIU
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BU of 8aiu by Molmil
Mpro of SARS COV-2 in complex with the MG-97 inhibitor
Descriptor: 3C-like proteinase nsp5, CHLORIDE ION, tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
Authors:El Kilani, H, Hilgenfeld, R.
Deposit date:2022-07-27
Release date:2023-08-16
Method:X-RAY DIFFRACTION (1.997 Å)
Cite:Main Protease SARS-COV-2 in complex with the inhibitor MG-97
To Be Published
8AIV
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Mpro of SARS COV-2 in complex with the MG-100 inhibitor
Descriptor: 3C-like proteinase nsp5, CHLORIDE ION, tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
Authors:El Kilani, H, Hilgenfeld, R.
Deposit date:2022-07-27
Release date:2023-08-16
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Main Protease SARS-COV-2 in complex with the inhibitor MG-100
To Be Published
8AIZ
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Mpro of SARS-CoV-2 in complex with the RK-68 inhibitor
Descriptor: (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(2-phenylethanoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide, CHLORIDE ION, Replicase polyprotein 1ab
Authors:El Kilani, H, Hilgenfeld, R.
Deposit date:2022-07-27
Release date:2023-08-16
Method:X-RAY DIFFRACTION (1.992 Å)
Cite:Main Protease SARS-CoV-2 in complex with the inhibitor RK-68
To Be Published
8AJ0
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Mpro of SARS COV-2 in complex with the RK-90 inhibitor
Descriptor: (2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(3-phenylpropanoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide, 3C-like proteinase nsp5, CHLORIDE ION, ...
Authors:El Kilani, H, Hilgenfeld, R.
Deposit date:2022-07-27
Release date:2023-08-16
Method:X-RAY DIFFRACTION (2.519 Å)
Cite:Main Protease SARS-COV-2 in complex with the inhibitor RK-90
To Be Published
8B2T
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BU of 8b2t by Molmil
SARS-CoV-2 Main Protease (Mpro) in complex with nirmatrelvir alkyne
Descriptor: 3C-like proteinase nsp5, Nirmatrelvir (reacted form)
Authors:Owen, C.D, Crawshaw, A.D, Warren, A.J, Trincao, J, Zhao, Y, Brewitz, L, Malla, T.R, Salah, E, Petra, L, Strain-Damerell, C, Schofield, C.J, Walsh, M.A.
Deposit date:2022-09-14
Release date:2023-02-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.893 Å)
Cite:Alkyne Derivatives of SARS-CoV-2 Main Protease Inhibitors Including Nirmatrelvir Inhibit by Reacting Covalently with the Nucleophilic Cysteine.
J.Med.Chem., 66, 2023
8A4Q
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crystal structures of diastereomer (R,S,S)-13b (13b-H) in complex with the SARS-CoV-2 Mpro.
Descriptor: 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
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 (1.75 Å)
Cite:Diastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main Protease.
J.Med.Chem., 65, 2022
8B56
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Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GD-9
Descriptor: (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5, BROMIDE ION, ...
Authors:Straeter, N, Muller, C.E, Claff, T, Sylvester, K, Weisse, R, Gao, S, Song, L, Liu, X, Zhan, P.
Deposit date:2022-09-21
Release date:2023-08-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.823 Å)
Cite:Discovery and Crystallographic Studies of Nonpeptidic Piperazine Derivatives as Covalent SARS-CoV-2 Main Protease Inhibitors.
J.Med.Chem., 65, 2022
7S82
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Cryo-EM structure of SARS-CoV-2 Main protease C145S in complex with N-terminal peptide
Descriptor: 3C-like proteinase
Authors:Noske, G.D, Song, Y, Fernandes, R.S, Oliva, G, Godoy, A.S.
Deposit date:2021-09-17
Release date:2022-03-30
Last modified:2024-06-05
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Cryo-EM structure of SARS-CoV-2 Main protease C145S in complex with N-terminal peptide
To Be Published
7SMV
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Crystallization of feline coronavirus Mpro with GC376 reveals mechanism of inhibition
Descriptor: 3C-like proteinase, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Authors:Khan, M.B, Lu, J, Young, H.S, Lemieux, M.J.
Deposit date:2021-10-26
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Crystallization of Feline Coronavirus M pro With GC376 Reveals Mechanism of Inhibition.
Front Chem, 10, 2022
7SET
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BU of 7set by Molmil
SARS-CoV-2 Main Protease (Mpro) in Complex with ML1000
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, CHLORIDE ION
Authors:Westberg, M, Fernandez, D, Lin, M.Z.
Deposit date:2021-10-01
Release date:2022-10-05
Last modified:2024-04-17
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
7SFI
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SARS-CoV-2 Main Protease (Mpro) in Complex with ML104
Descriptor: (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[N-(2,4,6-trifluorophenyl)glycyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, CALCIUM ION, ...
Authors:Westberg, M, Fernandez, D, Lin, M.Z.
Deposit date:2021-10-03
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Rational design of a new class of protease inhibitors for the potential treatment of coronavirus diseases
To Be Published
7SF1
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SARS-CoV-2 Main Protease (Mpro) in Complex with ML1001
Descriptor: (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase
Authors:Westberg, M, Fernandez, D, Lin, M.Z.
Deposit date:2021-10-02
Release date:2022-10-05
Last modified:2024-04-17
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
7SFB
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SARS-CoV-2 Main Protease (Mpro) in Complex with ML101
Descriptor: 3C-like proteinase, DI(HYDROXYETHYL)ETHER, TRIETHYLENE GLYCOL, ...
Authors:Westberg, M, Fernandez, D, Lin, M.Z.
Deposit date:2021-10-03
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Rational design of a new class of protease inhibitors for the potential treatment of coronavirus diseases
To Be Published
7SGH
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SARS-CoV-2 Main Protease (Mpro) in Complex with ML124N
Descriptor: (S)-N-((S)-1-imino-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-((2,4,6-trifluorophenyl)amino)acetamido)pentanamide, 3C-like proteinase
Authors:Westberg, M, Fernandez, D, Lin, M.Z.
Deposit date:2021-10-05
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Rational design of a new class of protease inhibitors for the potential treatment of coronavirus diseases
To Be Published
7SFH
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SARS-CoV-2 Main Protease (Mpro) in Complex with ML102
Descriptor: (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, CALCIUM ION
Authors:Westberg, M, Fernandez, D, Lin, M.Z.
Deposit date:2021-10-03
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Rational design of a new class of protease inhibitors for the potential treatment of coronavirus diseases
To Be Published
7SF3
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SARS-CoV-2 Main Protease (Mpro) in Complex with ML1006m
Descriptor: (1R,2S,5S)-N-{(2S,3R)-3-hydroxy-4-(methylamino)-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:2021-10-02
Release date:2022-10-05
Last modified:2024-04-17
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
7SDC
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Structure of the SARS-CoV-2 main protease in complex with inhibitor MI-09
Descriptor: (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-{[4-(trifluoromethoxy)phenoxy]acetyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase
Authors:Yang, K.S, Liu, W.R.
Deposit date:2021-09-29
Release date:2022-11-09
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:A Systematic Survey of Reversibly Covalent Dipeptidyl Inhibitors of the SARS-CoV-2 Main Protease.
J.Med.Chem., 66, 2023
7SDA
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Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI49
Descriptor: 3C-like proteinase, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Authors:Yang, K.S, Liu, W.R.
Deposit date:2021-09-29
Release date:2022-11-09
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:A Systematic Survey of Reversibly Covalent Dipeptidyl Inhibitors of the SARS-CoV-2 Main Protease.
J.Med.Chem., 66, 2023
7SD9
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Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI48
Descriptor: 3C-like proteinase, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
Authors:Yang, K.S, Liu, W.R.
Deposit date:2021-09-29
Release date:2022-11-09
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:A Systematic Survey of Reversibly Covalent Dipeptidyl Inhibitors of the SARS-CoV-2 Main Protease.
J.Med.Chem., 66, 2023
7SH8
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Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI88
Descriptor: 3C-like proteinase nsp5, benzyl [(2S,3R)-1-{[(2S)-1-(2-acetyl-2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}hydrazinyl)-3-cyclohexyl-1-oxopropan-2-yl]amino}-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)
Authors:Yang, K.S, Liu, W.R.
Deposit date:2021-10-08
Release date:2023-04-12
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure of the SARS-CoV-2 main protease in complex with inhibitors
To Be Published
7SH9
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Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI86
Descriptor: 3C-like proteinase nsp5, benzyl [(2S,3R)-1-({(2S)-1-[2-acetyl-2-(3-amino-3-oxopropyl)hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)
Authors:Yang, K.S, Liu, W.R.
Deposit date:2021-10-08
Release date:2023-04-12
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure of the SARS-CoV-2 main protease in complex with inhibitors
To Be Published
7SH7
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Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI87
Descriptor: 3C-like proteinase nsp5, benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name)
Authors:Blankenship, L.R, Yang, K.S, Liu, W.R.
Deposit date:2021-10-08
Release date:2023-04-12
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:An Azapeptide Platform in Conjunction with Covalent Warheads to Uncover High-Potency Inhibitors for SARS-CoV-2 Main Protease.
Biorxiv, 2023
7T44
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 4c
Descriptor: (1R,2S)-2-[(N-{[(2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[2-(methanesulfonyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Liu, L, Lovell, S, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2021-12-09
Release date:2021-12-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
7T41
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Structure of MERS 3CL protease in complex with inhibitor 14c
Descriptor: (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2021-12-09
Release date:2021-12-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022

221051

건을2024-06-12부터공개중

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