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PDB: 916 results

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
Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, N-(3-chlorophenyl)-2-(4-fluorophenyl)acetamide, ...
Authors: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.
Deposit date:2018-05-15
Release date:2019-03-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QHF
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BU of 5qhf by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000301a
Descriptor: 2-(4-methoxyphenyl)-N-{5-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]pyridin-3-yl}acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors: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.
Deposit date:2018-05-15
Release date:2019-03-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QHB
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BU of 5qhb by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with RK4-332
Descriptor: 1-(4'-methyl[1,1'-biphenyl]-2-yl)pyrrolidin-2-one, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors: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.
Deposit date:2018-05-15
Release date:2019-03-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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
Descriptor: 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION, ...
Authors: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.
Deposit date:2020-02-28
Release date:2020-05-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:XChem fragment screen
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
Descriptor: 2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors: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.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.73 Å)
Cite: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
Descriptor: 1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors: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.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (1.88 Å)
Cite: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
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine
Authors: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.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.48 Å)
Cite: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
Descriptor: 1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors: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.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(1-acetylpiperidin-4-yl)benzamide
Authors: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.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (1.75 Å)
Cite: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
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide
Authors: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.
Deposit date:2020-03-18
Release date:2020-04-15
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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)
Descriptor: (5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors: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.
Deposit date:2020-04-07
Release date:2020-04-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.34 Å)
Cite: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)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N'-cyclopropyl-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
Authors: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.
Deposit date:2020-04-07
Release date:2020-04-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.57 Å)
Cite: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)
Descriptor: 1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors: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.
Deposit date:2020-04-07
Release date:2020-04-15
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (2.07 Å)
Cite: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)
Descriptor: (2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors: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.
Deposit date:2020-05-15
Release date:2020-05-27
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
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)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
Authors: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.
Deposit date:2020-04-07
Release date:2020-04-15
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RGT
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BU of 5rgt by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011607 (Mpro-x2540)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)propanamide
Authors: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.
Deposit date:2020-05-15
Release date:2020-05-27
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
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)
Descriptor: 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
Authors: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.
Deposit date:2020-05-15
Release date:2020-05-27
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
5R4W
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BU of 5r4w by Molmil
XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13501a
Descriptor: 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION, ...
Authors: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.
Deposit date:2020-02-28
Release date:2020-05-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:XChem fragment screen
To Be Published
5REH
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BU of 5reh by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z111507846
Descriptor: 1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors: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.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5REX
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BU of 5rex by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102287
Descriptor: 1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors: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.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RF6
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BU of 5rf6 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1348371854
Descriptor: 3C-like proteinase, 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile, DIMETHYL SULFOXIDE
Authors: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.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5REA
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BU of 5rea by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z31432226
Descriptor: (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors: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.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RES
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BU of 5res by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102281
Descriptor: 1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors: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.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RF8
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BU of 5rf8 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z271004858
Descriptor: 3C-like proteinase, 4-amino-N-(pyridin-2-yl)benzenesulfonamide, DIMETHYL SULFOXIDE
Authors: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.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFQ
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BU of 5rfq by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102179
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
Authors: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.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020

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