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3UCB
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BU of 3ucb by Molmil
Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with Darunavir
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease
著者Agniswamy, J, Chen-Hsiang, S, Aniana, A, Sayer, J.M, Louis, J.M, Weber, I.T.
登録日2011-10-26
公開日2012-03-28
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献HIV-1 protease with 20 mutations exhibits extreme resistance to clinical inhibitors through coordinated structural rearrangements.
Biochemistry, 51, 2012
3UFN
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BU of 3ufn by Molmil
Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with Saquinavir
分子名称: (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, CHLORIDE ION, HIV-1 protease
著者Agniswamy, J, Chen-Hsiang, S, Aniana, A, Sayer, J.M, Louis, J.M, Weber, I.T.
登録日2011-11-01
公開日2012-03-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献HIV-1 protease with 20 mutations exhibits extreme resistance to clinical inhibitors through coordinated structural rearrangements.
Biochemistry, 51, 2012
3UF3
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BU of 3uf3 by Molmil
Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20
分子名称: GLYCEROL, HIV-1 protease, YTTRIUM ION
著者Agniswamy, J, Chen-Hsiang, S, Aniana, A, Sayer, J.M, Louis, J.M, Weber, I.T.
登録日2011-10-31
公開日2012-03-28
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献HIV-1 protease with 20 mutations exhibits extreme resistance to clinical inhibitors through coordinated structural rearrangements.
Biochemistry, 51, 2012
8FIG
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BU of 8fig by Molmil
Room-temperature X-ray structure of SARS-CoV-2 main protease double mutant E290A/R298A in complex with GC373
分子名称: 3C-like proteinase nsp5, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
著者Kovalevsky, A, Coates, L, Kneller, D.W.
登録日2022-12-16
公開日2023-11-22
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Insights into the mechanism of SARS-CoV-2 main protease autocatalytic maturation from model precursors.
Commun Biol, 6, 2023
8E4R
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BU of 8e4r by Molmil
Room-temperature X-ray structure of SARS-CoV-2 main protease H41A miniprecursor mutant in complex with GC373
分子名称: (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Replicase polyprotein 1ab
著者Coates, L, Kneller, D.W, Kovalevsky, A.
登録日2022-08-18
公開日2022-11-23
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Unmasking the Conformational Stability and Inhibitor Binding to SARS-CoV-2 Main Protease Active Site Mutants and Miniprecursor.
J.Mol.Biol., 434, 2022
8E4J
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BU of 8e4j by Molmil
Room-temperature X-ray structure of SARS-CoV-2 main protease H41A miniprecursor mutant
分子名称: Replicase polyprotein 1ab
著者Coates, L, Kneller, D.W, Kovalevsky, A.
登録日2022-08-18
公開日2022-11-23
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Unmasking the Conformational Stability and Inhibitor Binding to SARS-CoV-2 Main Protease Active Site Mutants and Miniprecursor.
J.Mol.Biol., 434, 2022
3UHL
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BU of 3uhl by Molmil
Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with p2-NC substrate analog
分子名称: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, Protease, SULFATE ION
著者Agniswamy, J, Chen-Hsiang, S, Weber, I.
登録日2011-11-03
公開日2012-03-28
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献HIV-1 protease with 20 mutations exhibits extreme resistance to clinical inhibitors through coordinated structural rearrangements.
Biochemistry, 51, 2012
8V8E
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BU of 8v8e by Molmil
Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-199-6H) in complex with ensitrelvir (ESV)
分子名称: 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, peptide
著者Kovalevsky, A, Coates, L.
登録日2023-12-05
公開日2024-05-29
最終更新日2024-06-12
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease.
J.Mol.Biol., 436, 2024
8V7W
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BU of 8v7w by Molmil
Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain C145A precursor, residues nsp4(-6)-1-199-6H
分子名称: Replicase polyprotein 1ab
著者Kovalevsky, A, Coates, L.
登録日2023-12-04
公開日2024-05-29
最終更新日2024-06-12
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease.
J.Mol.Biol., 436, 2024
8V8G
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BU of 8v8g by Molmil
Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-196) in complex with ensitrelvir (ESV)
分子名称: 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
著者Kovalevsky, A, Coates, L.
登録日2023-12-05
公開日2024-05-29
最終更新日2024-06-12
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease.
J.Mol.Biol., 436, 2024
7UKK
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BU of 7ukk by Molmil
Room-temperature X-ray structure of SARS-CoV-2 main protease in complex with GC-376
分子名称: (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase
著者Kovalevsky, A, Kneller, D.W, Coates, L.
登録日2022-04-01
公開日2022-10-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献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
分子名称: (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
著者Kovalevsky, A, Kneller, D.W, Coates, L.
登録日2022-03-31
公開日2022-10-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain.
Commun Biol, 5, 2022
8V7T
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BU of 8v7t by Molmil
Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-199)
分子名称: Non-structural protein 7
著者Kovalevsky, A, Coates, L.
登録日2023-12-04
公開日2024-05-29
最終更新日2024-06-12
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease.
J.Mol.Biol., 436, 2024
7UJ9
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BU of 7uj9 by Molmil
Room-temperature X-ray structure of monomeric SARS-CoV-2 main protease catalytic domain (MPro1-199)
分子名称: 3C-like proteinase nsp5
著者Kovalevsky, A, Kneller, D.W, Coates, L.
登録日2022-03-30
公開日2022-10-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain.
Commun Biol, 5, 2022
7UJG
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BU of 7ujg by Molmil
Room-temperature X-ray structure of monomeric SARS-CoV-2 main protease catalytic domain (MPro1-196) in complex with GC-376
分子名称: (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
著者Kovalevsky, A, Kneller, D.W, Coates, L.
登録日2022-03-30
公開日2022-10-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain.
Commun Biol, 5, 2022
8GFO
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BU of 8gfo by Molmil
Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with GC373
分子名称: 3C-like proteinase nsp5, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
著者Kovalevsky, A, Coates, L.
登録日2023-03-08
公開日2023-07-12
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors.
J.Biol.Chem., 299, 2023
8GFR
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BU of 8gfr by Molmil
Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with NBH2
分子名称: (1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
著者Kovalevsky, A, Coates, L.
登録日2023-03-08
公開日2023-07-12
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors.
J.Biol.Chem., 299, 2023
8GFU
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BU of 8gfu by Molmil
Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with nirmatrelvir (NMV)
分子名称: 3C-like proteinase nsp5, Nirmatrelvir
著者Kovalevsky, A, Coates, L.
登録日2023-03-08
公開日2023-07-12
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors.
J.Biol.Chem., 299, 2023
8GFK
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BU of 8gfk by Molmil
Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304
分子名称: 3C-like proteinase nsp5
著者Kovalevsky, A, Coates, L.
登録日2023-03-08
公開日2023-07-12
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors.
J.Biol.Chem., 299, 2023
8GFN
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BU of 8gfn by Molmil
Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with BBH1
分子名称: (1R,2S,5S)-N-{(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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
著者Kovalevsky, A, Coates, L.
登録日2023-03-08
公開日2023-07-12
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors.
J.Biol.Chem., 299, 2023
3EC0
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BU of 3ec0 by Molmil
High Resolution HIV-2 Protease Structure in Complex with Antiviral Inhibitor GRL-06579A
分子名称: (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, CHLORIDE ION, IMIDAZOLE, ...
著者Kovalevsky, A.Y, Weber, I.T.
登録日2008-08-28
公開日2008-09-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献Structural evidence for effectiveness of darunavir and two related antiviral inhibitors against HIV-2 protease
J.Mol.Biol., 384, 2008
3EBZ
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BU of 3ebz by Molmil
High Resolution HIV-2 Protease Structure in Complex with Clinical Drug Darunavir
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, IMIDAZOLE, ...
著者Kovalevsky, A.Y, Weber, I.T.
登録日2008-08-28
公開日2008-09-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Structural evidence for effectiveness of darunavir and two related antiviral inhibitors against HIV-2 protease
J.Mol.Biol., 384, 2008
3ECG
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BU of 3ecg by Molmil
High Resolution HIV-2 Protease Structure in Complex with Antiviral Inhibitor GRL-98065
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, CHLORIDE ION, IMIDAZOLE, ...
著者Kovalevsky, A.Y, Weber, I.T.
登録日2008-08-29
公開日2008-09-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献Structural evidence for effectiveness of darunavir and two related antiviral inhibitors against HIV-2 protease
J.Mol.Biol., 384, 2008

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