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8E7T
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Crystal structure of Middle East respiratory syndrome coronavirus (MERS-CoV) 3CL protease inactive mutant C148A
分子名称: 3C-Like Protease, GLYCEROL, SODIUM ION
著者Shaqra, A.M, Zvornicanin, S.N, Schiffer, C.A.
登録日2022-08-24
公開日2023-08-30
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Crystal structure of Middle East respiratory syndrome coronavirus (MERS-CoV) 3CL protease inactive mutant C148A
To Be Published
8FWX
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BU of 8fwx by Molmil
Apo crystal structure of beluga whale Gammacoronavirus SW1 Mpro
分子名称: DI(HYDROXYETHYL)ETHER, Main Protease, SULFATE ION
著者Ornelas, E, Knapp, M.S.
登録日2023-01-23
公開日2023-03-29
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Crystal Structures of Inhibitor-Bound Main Protease from Delta- and Gamma-Coronaviruses.
Viruses, 15, 2023
8DSU
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Crystal Structure of SARS CoV-2 Mpro with Pfizer Intravenous Inhibitor PF-00835231
分子名称: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Shaqra, A.M, Schiffer, C.A.
登録日2022-07-22
公開日2023-03-29
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Crystal Structures of Inhibitor-Bound Main Protease from Delta- and Gamma-Coronaviruses.
Viruses, 15, 2023
8E7C
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Crystal Structure of Porcine Deltacoronavirus (HKU-15) Mpro with Pfizer Intravenous Inhibitor PF-00835231
分子名称: DIMETHYL SULFOXIDE, GLYCEROL, Main Protease, ...
著者Shaqra, A.M, Schiffer, C.A.
登録日2022-08-23
公開日2023-03-29
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Crystal Structures of Inhibitor-Bound Main Protease from Delta- and Gamma-Coronaviruses.
Viruses, 15, 2023
8E7N
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Crystal structure of beluga whale Gammacoronavirus SW1 Mpro with GC-376 captured in two conformational states
分子名称: (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, GLYCEROL, ...
著者Shaqra, A.M, Schiffer, C.A.
登録日2022-08-24
公開日2023-03-29
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Crystal Structures of Inhibitor-Bound Main Protease from Delta- and Gamma-Coronaviruses.
Viruses, 15, 2023
7T70
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Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 4/5
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Shaqra, A.M, Schiffer, C.A.
登録日2021-12-14
公開日2022-06-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7TA4
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Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 9/10
分子名称: 3C-like proteinase, Nonstructural protein 9/10
著者Shaqra, A.M, Schiffer, C.A.
登録日2021-12-20
公開日2022-06-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7T9Y
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BU of 7t9y by Molmil
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 8/9
分子名称: 3C-like proteinase, GLYCEROL, Nonstructural protein 8/9
著者Shaqra, A.M, Schiffer, C.A.
登録日2021-12-20
公開日2022-06-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7TA7
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Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 10/11
分子名称: 3C-like proteinase, GLYCEROL, Nonstructural protein 10/11
著者Shaqra, A.M, Schiffer, C.A.
登録日2021-12-20
公開日2022-06-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7TB2
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BU of 7tb2 by Molmil
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 12/13
分子名称: 3C-like proteinase, Nonstructural protein 12/13
著者Shaqra, A.M, Schiffer, C.A.
登録日2021-12-21
公開日2022-06-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7TBT
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Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 13/14
分子名称: 3C-like proteinase, Nonstructural protein 13/14
著者Shaqra, A.M, Schiffer, C.A.
登録日2021-12-22
公開日2022-06-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7T8R
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BU of 7t8r by Molmil
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 7/8
分子名称: 1,2-ETHANEDIOL, 3C-like proteinase, GLYCEROL, ...
著者Shaqra, A.M, Schiffer, C.A.
登録日2021-12-16
公開日2022-06-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7TC4
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Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 15/16
分子名称: 3C-like proteinase, GLYCEROL, Nonstructural protein 15/16
著者Shaqra, A.M, Schiffer, C.A.
登録日2021-12-22
公開日2022-06-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7T8M
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BU of 7t8m by Molmil
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 5/6
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Shaqra, A.M, Schiffer, C.A.
登録日2021-12-16
公開日2022-06-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
8DT9
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Crystal Structure of SARS CoV-2 Mpro mutant L141R with Pfizer Intravenous Inhibitor PF-00835231
分子名称: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, ...
著者Shaqra, A.M, Schiffer, C.A.
登録日2022-07-25
公開日2024-02-07
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Contributions of Hyperactive Mutations in M pro from SARS-CoV-2 to Drug Resistance.
Acs Infect Dis., 10, 2024
8E5C
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BU of 8e5c by Molmil
Crystal Structure of SARS CoV-2 Mpro mutant L50F with Nirmatrelvir captured in two conformational states
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, CHLORIDE ION, ...
著者Shaqra, A.M, Schiffer, C.A.
登録日2022-08-20
公開日2024-02-07
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Contributions of Hyperactive Mutations in M pro from SARS-CoV-2 to Drug Resistance.
Acs Infect Dis., 10, 2024
8E4W
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BU of 8e4w by Molmil
Crystal Structure of SARS CoV-2 Mpro mutant N142P with Pfizer Intravenous Inhibitor PF-00835231
分子名称: 3C-like proteinase nsp5, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
著者Shaqra, A.M, Schiffer, C.A.
登録日2022-08-19
公開日2024-02-07
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Contributions of Hyperactive Mutations in M pro from SARS-CoV-2 to Drug Resistance.
Acs Infect Dis., 10, 2024
7MB9
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SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp10/11 (P6-P1)
分子名称: 3C-like proteinase, ARG-GLU-PRO-MET-LEU-GLN
著者Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-06-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7MB4
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BU of 7mb4 by Molmil
SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp4/5 (P6-P1)
分子名称: 3C-like proteinase, THR-SER-ALA-VAL-LEU-GLN
著者Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-06-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7MB8
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SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp8/9 (P6-P1)
分子名称: 3C-like proteinase, SER-ALA-VAL-LYS-LEU-GLN
著者Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-06-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7MB5
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SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp5/6 (P6-P1)
分子名称: 3C-like proteinase, SER-GLY-VAL-THR-PHE-GLN
著者Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-06-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7MB6
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SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp6/7 (P6-P1)
分子名称: 3C-like proteinase, LYS-VAL-ALA-THR-VAL-GLN
著者Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-06-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7MB7
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SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp7/8 (P6-P1)
分子名称: 3C-like proteinase, ASN-ARG-ALA-THR-LEU-GLN
著者Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-06-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7GHV
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BU of 7ghv by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-afd4d4fd-2 (Mpro-P0025)
分子名称: 2-(6-chloropyridin-2-yl)-N-(isoquinolin-4-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GET
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BU of 7get by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-0c2c77e1-1 (Mpro-x11507)
分子名称: 2-(3-chlorophenyl)-N-(4-phenylpyridin-3-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.919 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023

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件を2024-08-28に公開中

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