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PDB: 2031 件
5QGZ
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PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000161
分子名称: ACETATE ION, DIMETHYL SULFOXIDE, N-(3-chlorophenyl)-2-(4-fluorophenyl)acetamide, ...
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QHF
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PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000301a
分子名称: 2-(4-methoxyphenyl)-N-{5-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]pyridin-3-yl}acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QGH
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PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000420a
分子名称: (2R)-N-(1,2-oxazol-3-yl)-2-phenylbutanamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QGR
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PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000022a
分子名称: 5-(pyridin-2-yl)thiophene-2-carbothioamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QH5
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BU of 5qh5 by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000224a
分子名称: ACETATE ION, DIMETHYL SULFOXIDE, N-(1,2-oxazol-3-yl)-2-phenylacetamide, ...
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QHB
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PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with RK4-332
分子名称: 1-(4'-methyl[1,1'-biphenyl]-2-yl)pyrrolidin-2-one, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5REC
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BU of 5rec by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1587220559
分子名称: 2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol, 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
5RER
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BU of 5rer by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102615
分子名称: 1-[(2R)-2-(4-fluorophenyl)morpholin-4-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 (1.88 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFB
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BU of 5rfb by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1271660837
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine
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 (1.48 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFR
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BU of 5rfr by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102169
分子名称: 1-{4-[(5-bromothiophen-2-yl)methyl]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 (1.71 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5R4Z
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BU of 5r4z by Molmil
XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13605a
分子名称: 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION, ...
著者Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Zhang, R, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2020-02-28
公開日2020-05-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献XChem fragment screen
To Be Published
5RGJ
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BU of 5rgj by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1401276297 (Mpro-x0425)
分子名称: (5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane, 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2020-04-07
公開日2020-04-15
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RGP
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BU of 5rgp by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102628 (Mpro-x0771)
分子名称: 1-{4-[(2,4-dimethylphenyl)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2020-04-07
公開日2020-04-15
最終更新日2021-02-24
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RH4
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BU of 5rh4 by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1530425063 (Mpro-x2659)
分子名称: (2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid, 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 (1.34 Å)
主引用文献PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
5RFK
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BU of 5rfk by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102575
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(1-acetylpiperidin-4-yl)benzamide
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 (1.75 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RG2
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BU of 5rg2 by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00025058
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide
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2020-03-18
公開日2020-04-15
最終更新日2021-02-24
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RGI
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BU of 5rgi by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z369936976 (Mpro-x0397)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N'-cyclopropyl-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
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2020-04-07
公開日2020-04-15
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RGM
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BU of 5rgm by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102142 (Mpro-x0708)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
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2020-04-07
公開日2020-04-15
最終更新日2021-02-24
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RH7
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BU of 5rh7 by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011584 (Mpro-x2705)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
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
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
5SBF
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BU of 5sbf by Molmil
PanDDA analysis group deposition of ground-state model of SARS-CoV-2 NendoU
分子名称: CITRIC ACID, Uridylate-specific endoribonuclease
著者Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G.
登録日2021-07-23
公開日2022-02-09
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 51, 2023
5SA6
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BU of 5sa6 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z2856434783
分子名称: N-benzyl-1-(4-fluorophenyl)methanamine, Uridylate-specific endoribonuclease
著者Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G.
登録日2021-05-19
公開日2021-06-09
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.517 Å)
主引用文献Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
5SAB
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BU of 5sab by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z31504642
分子名称: 2-methoxy-N-phenylacetamide, CITRIC ACID, Uridylate-specific endoribonuclease
著者Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G.
登録日2021-05-19
公開日2021-06-09
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.486 Å)
主引用文献Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
5SAE
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BU of 5sae by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z3219959731
分子名称: CITRIC ACID, Uridylate-specific endoribonuclease, pyridazin-3(2H)-one
著者Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G.
登録日2021-05-19
公開日2021-06-09
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
5SAH
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BU of 5sah by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with EN300-100112
分子名称: 2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3(2H)-one, Uridylate-specific endoribonuclease
著者Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G.
登録日2021-05-19
公開日2021-06-09
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
5S2E
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BU of 5s2e by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1152242726
分子名称: N-(6-methoxypyridin-3-yl)-N'-thiophen-2-ylurea, 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2020-11-02
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.116 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021

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件を2024-06-26に公開中

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