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8EYA
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BU of 8eya by Molmil
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
8EYB
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BU of 8eyb by Molmil
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
8EXK
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BU of 8exk by Molmil
Crystal structure of PTP1B D181A/Q262A phosphatase domain with JAK2 activation loop phosphopeptide
Descriptor: PHOSPHATE ION, Tyrosine-protein kinase JAK2 activation loop peptide, Tyrosine-protein phosphatase non-receptor type 1
Authors:Morris, R, Kershaw, N.J, Babon, J.J.
Deposit date:2022-10-25
Release date:2023-07-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.096 Å)
Cite:Structure guided studies of the interaction between PTP1B and JAK.
Commun Biol, 6, 2023
8SLU
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BU of 8slu by Molmil
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
8SLT
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BU of 8slt by Molmil
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
8SLS
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BU of 8sls by Molmil
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
8CBH
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BU of 8cbh by Molmil
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
8G69
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BU of 8g69 by Molmil
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
8G67
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BU of 8g67 by Molmil
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
8G6A
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BU of 8g6a by Molmil
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
8G68
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BU of 8g68 by Molmil
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
8G65
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BU of 8g65 by Molmil
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
7XHQ
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BU of 7xhq by Molmil
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
7TVJ
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BU of 7tvj by Molmil
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
8B5Y
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BU of 8b5y by Molmil
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
7FQV
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BU of 7fqv by Molmil
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
7FRT
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BU of 7frt by Molmil
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
7FQT
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BU of 7fqt by Molmil
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
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
7FRP
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BU of 7frp by Molmil
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
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
7FQM
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BU of 7fqm by Molmil
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
7FRE
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BU of 7fre by Molmil
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
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
7FRU
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BU of 7fru by Molmil
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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