7FQQ
 
 | | 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
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7FQZ
 | | 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
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7FRG
 | | 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
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7FRR
 | | 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
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7FQW
 | | 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
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7FRQ
 | | 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
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7FRK
 | | 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
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7FRN
 | | 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
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7FRM
 | | 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
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5RHD
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with SF013 (Mpro-x2193) | | Descriptor: | 1-[4-(methylsulfonyl)phenyl]piperazine, 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, Keeley, A, Keseru, G.M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-05-16 | | Release date: | 2020-06-10 | | 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
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5S4J
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF054 | | Descriptor: | 6-chlorotetrazolo[1,5-b]pyridazine, Non-structural protein 3 | | Authors: | 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. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.124 Å) | | Cite: | 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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5S4G
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF005 | | Descriptor: | Non-structural protein 3, SULFATE ION, [1,2,4]triazolo[4,3-a]pyridin-3-amine | | Authors: | 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. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.172 Å) | | Cite: | 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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5S8R
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | N-butyl-4-(furan-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5S8S
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | N-(2-fluoro-4-methoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5S8Z
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | N-[(3,4-dihydro-2H-1lambda~4~-thiophen-5-yl)methyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5S8V
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | 4-(furan-2-carbonyl)-N-(propan-2-yl)piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5S8W
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | N-(2,4-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5S8T
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | N-(1,3-benzoxazol-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5S8Y
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | N-(cyclopropylmethyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5S95
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | 4-(5-chlorofuran-2-carbonyl)-N-(cyclopropylmethyl)piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5S8U
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | 4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5S92
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | N-(2-methoxyethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5S90
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | 4-(furan-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5S91
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | 4-(furan-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5S94
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | N-(cyclopropylmethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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