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PDB: 1556 件
5RHB
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PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Cov_HetLib030 (Mpro-x2097)
分子名称: (E)-1-(pyrimidin-2-yl)methanimine, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, Keeley, A, Keseru, G.M, London, N, Walsh, M.A, von Delft, F.
登録日2020-05-16
公開日2020-06-10
最終更新日2021-02-24
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RF1
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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00023830
分子名称: 3C-like proteinase, 4-bromobenzene-1-sulfonamide, DIMETHYL SULFOXIDE
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-03-15
公開日2020-03-25
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFF
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BU of 5rff by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102704
分子名称: 1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-03-15
公開日2020-03-25
最終更新日2021-02-24
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFV
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BU of 5rfv by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102306
分子名称: 1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-03-15
公開日2020-03-25
最終更新日2021-02-24
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RGX
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PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1344037997 (Mpro-x2572)
分子名称: 2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-05-15
公開日2020-05-27
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
2HRS
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BU of 2hrs by Molmil
Crystal structure of L42H V224H design intermediate for GFP metal ion reporter
分子名称: 1,2-ETHANEDIOL, Green fluorescent protein, MAGNESIUM ION
著者Barondeau, D.P, Tubbs, J.L, Tainer, J.A, Getzoff, E.D.
登録日2006-07-20
公開日2008-04-08
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Iterative Structure-Based Design of a Green Fluorescent Protein Metal Ion Reporter
To be Published
2HJO
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BU of 2hjo by Molmil
Crystal structure of V224H design intermediate for GFP metal ion reporter
分子名称: 1,2-ETHANEDIOL, Green Fluorescent Protein, MAGNESIUM ION
著者Barondeau, D.P, Tubbs, J.L, Tainer, J.A, Getzoff, E.D.
登録日2006-06-30
公開日2008-04-08
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Iterative Structure-Based Design of a Green Fluorescent Protein Metal Ion Reporter
To be Published
2HQZ
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BU of 2hqz by Molmil
Crystal structure of L42H design intermediate for GFP metal ion reporter
分子名称: 1,2-ETHANEDIOL, Green fluorescent protein, MAGNESIUM ION
著者Barondeau, D.P, Tubbs, J.L, Tainer, J.A, Getzoff, E.D.
登録日2006-07-19
公開日2008-04-08
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Iterative Structure-Based Design of a Green Fluorescent Protein Metal Ion Reporter
To be Published
2G16
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BU of 2g16 by Molmil
Structure of S65A Y66S GFP variant after backbone fragmentation
分子名称: Green fluorescent protein
著者Barondeau, D.P.
登録日2006-02-13
公開日2006-04-18
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Understanding GFP Posttranslational Chemistry: Structures of Designed Variants that Achieve Backbone Fragmentation, Hydrolysis, and Decarboxylation.
J.Am.Chem.Soc., 128, 2006
2FWQ
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BU of 2fwq by Molmil
Reduced enolate chromophore intermediate for Y66H GFP variant
分子名称: Green fluorescent protein, MAGNESIUM ION
著者Barondeau, D.P, Tainer, J.A, Getzoff, E.D.
登録日2006-02-02
公開日2006-03-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Structural evidence for an enolate intermediate in GFP fluorophore biosynthesis.
J.Am.Chem.Soc., 128, 2006
5S73
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BU of 5s73 by Molmil
PanDDA analysis group deposition of ground-state model of SARS-CoV-2 Nsp3 macrodomain
分子名称: Non-structural protein 3
著者Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
登録日2020-11-23
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.06 Å)
主引用文献PanDDA analysis group deposition of ground-state model of SARS-CoV-2 Nsp3 macrodomain
To Be Published
5S74
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BU of 5s74 by Molmil
PanDDA analysis group deposition of ground-state model of SARS-CoV-2 Nsp3 macrodomain
分子名称: 1,2-ETHANEDIOL, Non-structural protein 3
著者Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
登録日2020-11-23
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (0.96 Å)
主引用文献PanDDA analysis group deposition of ground-state model of SARS-CoV-2 Nsp3 macrodomain
To Be Published
3QGA
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BU of 3qga by Molmil
3.0 A Model of Iron Containing Urease UreA2B2 from Helicobacter mustelae
分子名称: FE (III) ION, Fusion of urease beta and gamma subunits, Urease subunit beta 2
著者Tronrud, D.E, Robbins, A, Karplus, P.A.
登録日2011-01-24
公開日2011-08-10
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Iron-containing urease in a pathogenic bacterium.
Proc.Natl.Acad.Sci.USA, 108, 2011
2G6E
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BU of 2g6e by Molmil
Structure of cyclized F64L S65A Y66S GFP variant
分子名称: Green fluorescent protein, MAGNESIUM ION
著者Barondeau, D.P.
登録日2006-02-24
公開日2006-04-18
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Understanding GFP Posttranslational Chemistry: Structures of Designed Variants that Achieve Backbone Fragmentation, Hydrolysis, and Decarboxylation.
J.Am.Chem.Soc., 128, 2006
3QGK
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BU of 3qgk by Molmil
3.0 A Model of Iron Containing Urease UreA2B2 from Helicobacter mustelae (refined w/ no ordered solvent)
分子名称: FE (III) ION, Fusion of urease beta and gamma subunits, Urease subunit beta 2
著者Tronrud, D.E, Robbins, A, Karplus, P.A.
登録日2011-01-24
公開日2011-08-10
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Iron-containing urease in a pathogenic bacterium.
Proc.Natl.Acad.Sci.USA, 108, 2011
2HFC
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BU of 2hfc by Molmil
Structure of S65T Y66F R96A GFP variant in precursor state
分子名称: Green fluorescent protein, MAGNESIUM ION
著者Barondeau, D.P, Kassmann, C.J, Tainer, J.A, Getzoff, E.D.
登録日2006-06-23
公開日2007-03-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献The Case of the Missing Ring: Radical Cleavage of a Carbon-Carbon Bond and Implications for GFP Chromophore Biosynthesis
J.Am.Chem.Soc., 129, 2007
2HCG
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BU of 2hcg by Molmil
Structure of S65T Y66F GFP variant after cyclization, carbon-carbon bond cleavage, and oxygen incorporation reactions
分子名称: Green fluorescent protein, MAGNESIUM ION
著者Barondeau, D.P, Kassmann, C.J, Tainer, J.A, Getzoff, E.D.
登録日2006-06-16
公開日2007-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献The Case of the Missing Ring: Radical Cleavage of a Carbon-Carbon Bond and Implications for GFP Chromophore Biosynthesis
J.Am.Chem.Soc., 129, 2007
2HGD
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BU of 2hgd by Molmil
Structure of S65A Y66F GFP variant with an oxidized chromophore
分子名称: Green fluorescent protein
著者Barondeau, D.P, Kassmann, C.J, Tainer, J.A, Getzoff, E.D.
登録日2006-06-26
公開日2007-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献The Case of the Missing Ring: Radical Cleavage of a Carbon-Carbon Bond and Implications for GFP Chromophore Biosynthesis
J.Am.Chem.Soc., 129, 2007
2HGY
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BU of 2hgy by Molmil
Structure of S65A Y66F E222A GFP variant after cyclization and carbon-carbon bond cleavage
分子名称: Green fluorescent protein
著者Barondeau, D.P, Kassmann, C.J, Tainer, J.A, Getzoff, E.D.
登録日2006-06-27
公開日2007-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献The Case of the Missing Ring: Radical Cleavage of a Carbon-Carbon Bond and Implications for GFP Chromophore Biosynthesis
J.Am.Chem.Soc., 129, 2007
8TLN
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BU of 8tln by Molmil
STRUCTURAL COMPARISON SUGGESTS THAT THERMOLYSIN AND RELATED NEUTRAL PROTEASES UNDERGO HINGE-BENDING MOTION DURING CATALYSIS
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, LYSINE, ...
著者Tronrud, D, Matthews, B.W.
登録日1993-09-01
公開日1994-04-30
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structural comparison suggests that thermolysin and related neutral proteases undergo hinge-bending motion during catalysis.
Biochemistry, 31, 1992
7GMK
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BU of 7gmk 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 PET-UNK-d899bab6-1 (Mpro-P2201)
分子名称: 2-(3-chlorophenyl)-N-[6-(dimethylamino)isoquinolin-4-yl]acetamide, 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 (1.845 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GMW
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BU of 7gmw 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-e119ab4f-1 (Mpro-P2224)
分子名称: (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-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 (1.826 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GNJ
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BU of 7gnj 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-976a33d5-1 (Mpro-P2724)
分子名称: 1-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylcyclopropane-1-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2023-11-29
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GMH
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BU of 7gmh 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-90fd5f68-37 (Mpro-P2183)
分子名称: 3C-like proteinase, 4-[2-(3-chlorophenyl)acetamido]isoquinoline-6-carboxylic acid, 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 (1.848 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GLI
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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-af1eef35-2 (Mpro-P1982)
分子名称: 3C-like proteinase, CHLORIDE ION, 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 (1.839 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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