8EYA
 
 | | Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with a JAK2 activation loop phosphopeptide | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Morris, R, Kershaw, N.J, Babon, J.J. | | Deposit date: | 2022-10-26 | | Release date: | 2023-07-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.099 Å) | | Cite: | Structure guided studies of the interaction between PTP1B and JAK.
Commun Biol, 6, 2023
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8EYB
 | | Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with JAK2 activation loop phosphopeptide | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein kinase JAK2 activation loop phosphopeptide, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Morris, R, Kershaw, N.J, Babon, J.J. | | Deposit date: | 2022-10-26 | | Release date: | 2023-07-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.349 Å) | | Cite: | Structure guided studies of the interaction between PTP1B and JAK.
Commun Biol, 6, 2023
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8EXK
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8SLU
 | | Crystal structure of human STEP (PTPN5) at cryogenic temperature (100 K) and high pressure (205 MPa) | | Descriptor: | GLYCEROL, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 5 | | Authors: | Ebrahim, A, Guerrero, L, Riley, B.T, Kim, M, Huang, Q, Finke, A.D, Keedy, D.A. | | Deposit date: | 2023-04-24 | | Release date: | 2023-06-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Pushed to extremes: distinct effects of high temperature vs. pressure on the structure of an atypical phosphatase.
Biorxiv, 2023
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8SLT
 | | Crystal structure of human STEP (PTPN5) at physiological temperature (310 K) and ambient pressure (0.1 MPa) | | Descriptor: | SULFATE ION, Tyrosine-protein phosphatase non-receptor type 5 | | Authors: | Ebrahim, A, Guerrero, L, Riley, B.T, Kim, M, Huang, Q, Finke, A.D, Keedy, D.A. | | Deposit date: | 2023-04-24 | | Release date: | 2023-06-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Pushed to extremes: distinct effects of high temperature vs. pressure on the structure of an atypical phosphatase.
Biorxiv, 2023
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8SLS
 | | Crystal structure of human STEP (PTPN5) at cryogenic temperature (100 K) and ambient pressure (0.1 MPa) | | Descriptor: | GLYCEROL, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 5 | | Authors: | Ebrahim, A, Guerrero, L, Riley, B.T, Kim, M, Huang, Q, Finke, A.D, Keedy, D.A. | | Deposit date: | 2023-04-24 | | Release date: | 2023-06-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Pushed to extremes: distinct effects of high temperature vs. pressure on the structure of an atypical phosphatase.
Biorxiv, 2023
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8CBH
 | | SHP2 in complex with a novel allosteric inhibitor | | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11, [(1~{S},6~{R},7~{S})-3-[3-[2,3-bis(chloranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine | | Authors: | di Fabio, R, Petrocchi, A. | | Deposit date: | 2023-01-25 | | Release date: | 2023-04-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Discovery of a Novel Series of Imidazopyrazine Derivatives as Potent SHP2 Allosteric Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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8G69
 | | Wildtype PTP1b in complex with DES5743 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline, MAGNESIUM ION, ... | | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | Deposit date: | 2023-02-14 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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8G67
 | | Wildtype PTP1b in complex with DES4884 | | Descriptor: | 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | Deposit date: | 2023-02-14 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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8G6A
 | | Wildtype PTP1b in complex with DES6016 | | Descriptor: | DIMETHYL SULFOXIDE, MAGNESIUM ION, TRIETHYLENE GLYCOL, ... | | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | Deposit date: | 2023-02-14 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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8G68
 | | Wildtype PTP1b in complex with DES5742 | | Descriptor: | 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | Deposit date: | 2023-02-14 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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8G65
 | | Wildtype PTP1b in complex with DES4799 | | Descriptor: | 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | Deposit date: | 2023-02-14 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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7XHQ
 | | Small-molecule Allosteric Regulation Mechanism of SHP2 | | Descriptor: | 2-[(3S,4R)-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-one, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Luo, Y, Zhu, J, Yu, K, Liu, B. | | Deposit date: | 2022-04-09 | | Release date: | 2023-02-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of the SHP2 allosteric inhibitor 2-((3R,4R)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2,3-dichlorophenyl)-3-methylpyrrolo[2,1-f][1,2,4] triazin-4(3H)-one.
J Enzyme Inhib Med Chem, 38, 2023
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7TVJ
 | | Crystal Structure of Monobody Mb(SHP2PTP_13)/SHP2 PTP Domain Complex | | Descriptor: | CITRATE ANION, Mb(SHP2PTP_13), Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Sha, F, Koide, S. | | Deposit date: | 2022-02-05 | | Release date: | 2023-02-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Monobody Inhibitor Selective to the Phosphatase Domain of SHP2 and its Use as a Probe for Quantifying SHP2 Allosteric Regulation.
J.Mol.Biol., 435, 2023
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8B5Y
 | | SHP2 in complex with allosteric imidazopyrazine inhibitor | | Descriptor: | (1~{S})-1'-[5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-3~{H}-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine, FORMIC ACID, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Torrente, E, Petrocchi, A. | | Deposit date: | 2022-09-25 | | Release date: | 2023-01-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of a Novel Series of Imidazopyrazine Derivatives as Potent SHP2 Allosteric Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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7FQV
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with XST00000847b | | 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: | 2022-10-19 | | 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
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7FRT
 | | PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster 1 | | 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 (1.86 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
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7FQT
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000293a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione, 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 (2.54 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
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7FQU
 | | 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
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7FRP
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with XST00000245b | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid, 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 (1.77 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
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7FRF
 | | 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
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7FQM
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000619a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-({[(thiophen-2-yl)methyl]amino}methyl)phenol, 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 (1.94 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
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7FRE
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B after initial refinement with no ligand modeled | | 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: | 2022-10-20 | | 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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7FQX
 | | 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
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7FRU
 | | PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster 2 | | 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 (1.98 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
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