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5R4O
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BU of 5r4o by Molmil
PanDDA analysis group deposition of ground-state model of BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, Nucleosome-remodeling factor subunit BPTF
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, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2020-02-25
Release date:2020-04-01
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:PanDDA analysis group deposition of ground-state model
To Be Published
5R4K
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BU of 5r4k by Molmil
PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000292a
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, Nucleosome-remodeling factor subunit BPTF, ...
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, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2020-02-24
Release date:2020-04-01
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:PanDDA analysis group deposition
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
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
5R4I
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BU of 5r4i by Molmil
PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000443a
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(acetylamino)-N-(4H-1,2,4-triazol-4-yl)benzamide, DIMETHYL SULFOXIDE, ...
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, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2020-02-24
Release date:2020-04-01
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:PanDDA analysis group deposition
To Be Published
5R4J
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BU of 5r4j by Molmil
PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000280a
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(piperidin-1-yl)-1,2,5-oxadiazol-3-amine, DIMETHYL SULFOXIDE, ...
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, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2020-02-24
Release date:2020-04-01
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:PanDDA analysis group deposition
To Be Published
5R4M
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BU of 5r4m by Molmil
PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000513a
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE, ...
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, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2020-02-24
Release date:2020-04-01
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.11 Å)
Cite:PanDDA analysis group deposition
To Be Published
5REE
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BU of 5ree by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2217052426
Descriptor: (2R,3R)-1-benzyl-2-methylpiperidin-3-ol, 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 (1.77 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5REU
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BU of 5reu by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102395
Descriptor: 2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile, 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 (1.69 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFA
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BU of 5rfa by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2643472210
Descriptor: 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide, 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 (1.52 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFN
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BU of 5rfn by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102868
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-fluorophenyl)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 (1.8 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RG1
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BU of 5rg1 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-00024905
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide
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:2024-03-06
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RGH
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BU of 5rgh by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1619978933 (Mpro-x0395)
Descriptor: 3C-like proteinase, 5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine, 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 (1.7 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RGK
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BU of 5rgk by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1310876699 (Mpro-x0426)
Descriptor: 2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide, 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 (1.43 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RHE
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BU of 5rhe by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PG-COV-42 (Mpro-x2052)
Descriptor: 1-acetyl-N-(6-methoxypyridin-3-yl)piperidine-4-carboxamide, 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:2020-05-16
Release date:2020-06-10
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFH
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BU of 5rfh by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102277
Descriptor: 1-{4-[(5-chlorothiophen-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 (1.58 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFY
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BU of 5rfy by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102974
Descriptor: 1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide, 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 (1.9 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RE7
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BU of 5re7 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z30932204
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(4-sulfamoylphenyl)methyl]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:2024-03-06
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5REO
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BU of 5reo by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102578
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(2H-1,3-benzodioxol-5-yl)methyl]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 (1.88 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RF4
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BU of 5rf4 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741982125
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, pyridin-2-ol
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 (1.61 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5REI
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BU of 5rei by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434856
Descriptor: 3C-like proteinase, 4-[(3-chlorophenyl)methyl]morpholine, 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 (1.82 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5REY
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BU of 5rey by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102911
Descriptor: 1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-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 (1.96 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFD
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BU of 5rfd by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z126932614
Descriptor: 2-[(methylsulfonyl)methyl]-1H-benzimidazole, 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 (1.41 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFS
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BU of 5rfs by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102739
Descriptor: 1-{4-[(thiophen-3-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 (1.7 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RGR
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BU of 5rgr by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z328695024 (Mpro-x1101)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N,1-dimethyl-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
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 (1.41 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020

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PDB entries from 2024-05-15

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