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7FQU
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BU of 7fqu by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA000470b
Descriptor: (3-chlorophenoxy)acetic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-19
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FRF
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BU of 7frf by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000089a
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, methyl 3-(methylsulfonylamino)benzoate
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-24
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FQX
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BU of 7fqx by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000601a
Descriptor: 1-(3,4-dimethoxyphenyl)methanamine, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-19
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FRL
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BU of 7frl by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434917
Descriptor: 1-(3,4-dimethoxyphenyl)methanamine, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-24
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FQR
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BU of 7fqr by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000666a
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, methyl (1S,3S,4R)-4-hydroxy-3-[(1S)-1-hydroxypropyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-19
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FRH
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BU of 7frh by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434762
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N,N-dimethylpyridin-4-amine, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-24
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FQO
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BU of 7fqo by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000523a
Descriptor: (1R,4R,5R,6S)-2-(methanesulfonyl)-4,6-dimethoxy-2-azabicyclo[3.3.1]nonane, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-19
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FQP
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BU of 7fqp by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000505a
Descriptor: (6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-19
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FRO
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BU of 7fro by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z744754722
Descriptor: 2-(thiophen-2-yl)-1H-imidazole, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-24
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FRR
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BU of 7frr by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434906
Descriptor: (benzyloxy)acetic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-25
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FQQ
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BU of 7fqq by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000611a
Descriptor: (1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-19
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FQZ
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BU of 7fqz by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000203a
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-fluoro-1,3-dihydro-2H-indol-2-one, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-20
Release date:2022-11-23
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FRG
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BU of 7frg by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z31222641
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, ~{N},~{N},5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-24
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FQW
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BU of 7fqw by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOCR000171b
Descriptor: 2-(thiophen-2-yl)-1H-imidazole, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-19
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FRQ
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BU of 7frq by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with XST00000217b
Descriptor: 2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-24
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FRK
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BU of 7frk by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z30820160
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-(4-methyl-1,3-thiazol-2-yl)propanamide, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-24
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FRN
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BU of 7frn by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z915492990
Descriptor: 1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-24
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FRM
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BU of 7frm by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z509756472
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-24
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FQN
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BU of 7fqn by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000497a
Descriptor: (1S,4R,5S,6R)-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane-4,6-diol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-19
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FRS
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BU of 7frs by Molmil
PanDDA analysis group deposition of ground-state model of PTP1B
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-26
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7FRJ
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BU of 7frj by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434770
Descriptor: 1-(3-chlorophenyl)-N-methylmethanamine, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A.
Deposit date:2022-10-24
Release date:2022-11-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
7GEW
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BU of 7gew 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-bb423b95-2 (Mpro-x11530)
Descriptor: 2-(3-chlorophenyl)-N-(1,6-naphthyridin-8-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors: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.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.461 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GCF
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BU of 7gcf 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 JAN-GHE-5a013bed-4 (Mpro-x10604)
Descriptor: 2-(3-chlorophenyl)-N-(5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors: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.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.419 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GF3
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BU of 7gf3 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-0da5ad92-5 (Mpro-x11557)
Descriptor: (2S)-2-(3-chlorophenyl)-3-hydroxy-N-(4-methylpyridin-3-yl)propanamide, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors: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.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.628 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GFC
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BU of 7gfc 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 ERI-UCB-a0b0dbcb-4 (Mpro-x11616)
Descriptor: 3C-like proteinase, 4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}quinolin-2(1H)-one, DIMETHYL SULFOXIDE
Authors: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.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023

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數據於2025-02-05公開中

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