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4BJO
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BU of 4bjo by Molmil
Nitrate in the active site of PTP1b is a putative mimetic of the transition state
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ...
著者Kenny, P.W, Newman, J, Peat, T.S.
登録日2013-04-19
公開日2014-02-12
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Nitrate in the Active Site of Protein Tyrosine Phosphatase 1B is a Putative Mimetic of the Transition State.
Acta Crystallogr.,Sect.D, 70, 2014
3HHA
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BU of 3hha by Molmil
Crystal structure of cathepsin L in complex with AZ12878478
分子名称: ACETATE ION, Cathepsin L1, GLYCEROL, ...
著者Asaad, N, Bethel, P.A, Coulson, M.D, Dawson, J, Ford, S.J, Gerhardt, S, Grist, M, Hamlin, G.A, James, M.J, Jones, E.V, Karoutchi, G.I, Kenny, P.W, Morley, A.D, Oldham, K, Rankine, N, Ryan, D, Wells, S.L, Wood, L, Augustin, M, Krapp, S, Simader, H, Steinbacher, S.
登録日2009-05-15
公開日2009-06-23
最終更新日2021-10-13
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Dipeptidyl nitrile inhibitors of Cathepsin L.
Bioorg.Med.Chem.Lett., 19, 2009
2BGE
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BU of 2bge by Molmil
Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors
分子名称: 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE, PROTEIN-TYROSINE PHOSPHATASE NON-RECEPTOR TYPE 1
著者Black, E, Breed, J, Breeze, A.L, Embrey, K, Garcia, R, Gero, T.W, Godfrey, L, Kenny, P.W, Morley, A.D, Minshull, C.A, Pannifer, A.D, Read, J, Rees, A, Russell, D.J, Toader, D, Tucker, J.
登録日2004-12-21
公開日2005-05-04
最終更新日2015-10-07
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
2BGD
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BU of 2bgd by Molmil
Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors
分子名称: 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE, CHLORIDE ION, PHOSPHATE ION, ...
著者Black, E, Breed, J, Breeze, A.L, Embrey, K, Garcia, R, Gero, T.W, Godfrey, L, Kenny, P.W, Morley, A.D, Minshull, C.A, Pannifer, A.D, Read, J, Rees, A, Russell, D.J, Toader, D, Tucker, J.
登録日2004-12-21
公開日2005-05-04
最終更新日2019-07-24
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
2IEI
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BU of 2iei by Molmil
Crystal structure of rabbit muscle glycogen phosphorylase in complex with 3,4-dihydro-2-quinolone
分子名称: (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE, Glycogen phosphorylase, ...
著者Birch, A.M, Kenny, P.W, Oikonomakos, N.G, Otterbein, L, Schofield, P, Whittamore, P.R.O, Whalley, D.P, Rowsell, S, Pauptit, R, Pannifer, A, Breed, J, Minshull, C.
登録日2006-09-19
公開日2006-12-26
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2IEG
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BU of 2ieg by Molmil
Crystal structure of rabbit muscle glycogen phosphorylase in complex with 3,4-dihydro-2-quinolone
分子名称: (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE, (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, Glycogen phosphorylase, ...
著者Birch, A.M, Kenny, P.W, Oikonomakos, N.G, Otterbein, L, Schofield, P, Whittamore, P.R.O, Whalley, D.P, Rowsell, S, Pauptit, R, Pannifer, A, Breed, J, Minshull, C.
登録日2006-09-19
公開日2006-12-26
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
4DMX
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BU of 4dmx by Molmil
Cathepsin K inhibitor
分子名称: (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide, Cathepsin K, GLYCEROL
著者Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M.
登録日2012-02-08
公開日2012-07-11
最終更新日2018-01-24
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
4DMY
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BU of 4dmy by Molmil
Cathepsin K inhibitor
分子名称: (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide, Cathepsin K, GLYCEROL, ...
著者Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M.
登録日2012-02-08
公開日2012-07-11
最終更新日2018-01-24
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
3HWN
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BU of 3hwn by Molmil
CATHEPSIN L with AZ13010160
分子名称: Cathepsin L1, Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2E)-2-iminoethyl]-3-{5-[(Z)-iminomethyl]-1,3,4-oxadiazol-2-yl}-L-phenylalaninamide
著者Kenny, P, Morley, A.
登録日2009-06-18
公開日2009-09-15
最終更新日2021-10-13
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献Design of selective Cathepsin inhibitors
Bioorg.Med.Chem.Lett., 19, 2009
4QH6
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BU of 4qh6 by Molmil
Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE
分子名称: Cruzipain, N-(2-aminoethyl)-Nalpha-benzoyl-L-phenylalaninamide
著者Fernandes, W.B, Montanari, C.A, McKerrow, J.H.
登録日2014-05-27
公開日2015-08-05
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (3.13 Å)
主引用文献Molecular Design, Synthesis and Trypanocidal Activity of Dipeptidyl Nitriles as Cruzain Inhibitors.
Plos Negl Trop Dis, 9, 2015
2GM9
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BU of 2gm9 by Molmil
Structure of rabbit muscle glycogen phosphorylase in complex with thienopyrrole
分子名称: (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE, Glycogen phosphorylase, ...
著者Otterbein, L.R, Pannifer, A.D, Tucker, J, Breed, J, Oikonomakos, N.G, Minshull, C, Rowsell, S, Pauptit, R.A.
登録日2006-04-06
公開日2007-02-13
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Novel thienopyrrole glycogen phosphorylase inhibitors: synthesis, in vitro SAR and crystallographic studies.
Bioorg.Med.Chem.Lett., 16, 2006
2GJ4
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BU of 2gj4 by Molmil
Structure of rabbit muscle glycogen phosphorylase in complex with ligand
分子名称: (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE, Glycogen phosphorylase, ...
著者Otterbein, L.R, Pannifer, A.D, Tucker, J, Breed, J, Oikonomakos, N.G, Rowsell, S, Pauptit, R.A, Claire, M.
登録日2006-03-30
公開日2007-02-13
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Novel thienopyrrole glycogen phosphorylase inhibitors: synthesis, in vitro SAR and crystallographic studies.
Bioorg.Med.Chem.Lett., 16, 2006
7GB5
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BU of 7gb5 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 EDG-MED-0da5ad92-2 (Mpro-x10201)
分子名称: 2-(3-chlorophenyl)-N-(pyridin-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 (1.261 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GB3
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BU of 7gb3 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 DAV-CRI-3edb475e-6 (Mpro-x10172)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1S)-1-(3-chloro-5-fluorophenyl)ethyl]acetamide
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 (1.379 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GGZ
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BU of 7ggz 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 EDJ-MED-3c65e9ce-2 (Mpro-x12719)
分子名称: 2-(4-acetylpiperazin-1-yl)-N-(4-cyclopropylpyridin-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 (1.46 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GBH
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BU of 7gbh 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 EDJ-MED-49816e9b-2 (Mpro-x10334)
分子名称: 2-(3-chlorophenyl)-N-(2,4-dimethylpyridin-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 (1.581 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GH0
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BU of 7gh0 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-ce760d3f-4 (Mpro-x12723)
分子名称: (4R)-6-chloro-N-(2-oxo-2lambda~5~-isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 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2024-01-31
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GBT
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BU of 7gbt 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 BEN-DND-7e92b6ca-2 (Mpro-x10419)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
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 (1.25 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GHH
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BU of 7ghh 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 TOB-UNK-c2aba166-1 (Mpro-x3325)
分子名称: 1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one, 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 (1.56 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GCJ
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BU of 7gcj 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-590ac91e-19 (Mpro-x10626)
分子名称: (1R,6S,7r)-N-(4-methylpyridin-3-yl)bicyclo[4.1.0]heptane-7-carboxamide, 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 (1.34 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GHI
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BU of 7ghi 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 DAN-PUR-6788a628-2 (Mpro-x3333)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N~3~-acetyl-N~3~-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-beta-alaninamide
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 (1.65 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GCY
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BU of 7gcy 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-c59291d4-5 (Mpro-x10812)
分子名称: 1H-indole-4-carbaldehyde, 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 (1.618 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GHX
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BU of 7ghx 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 EDG-MED-0e5afe9d-1 (Mpro-P0030)
分子名称: (4R)-6-chloro-N-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]pyridin-7-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ...
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 (1.49 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GDA
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BU of 7gda 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 TRY-UNI-2eddb1ff-3 (Mpro-x10900)
分子名称: (2R)-2-(5-chloropyridin-3-yl)-N-(4-methylpyridin-3-yl)propanamide, 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 (1.709 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GHZ
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BU of 7ghz 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 MIC-UNK-91acba05-6 (Mpro-P0033)
分子名称: (4R)-6-chloro-N-(isoquinolin-4-yl)-1-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ...
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 (1.666 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2024-04-24に公開中

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