5KAB
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![BU of 5kab by Molmil](/molmil-images/mine/5kab) | Protein Tyrosine Phosphatase 1B Delta helix 7, P185G mutant in complex with TCS401, open state | Descriptor: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Choy, M.S, Machado, L.E.S.F, Peti, W, Page, R. | Deposit date: | 2016-06-01 | Release date: | 2017-03-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.968 Å) | Cite: | Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery. Mol. Cell, 65, 2017
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5KA2
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![BU of 5ka2 by Molmil](/molmil-images/mine/5ka2) | Protein Tyrosine Phosphatase 1B YAYA (Y152A, Y153A) mutant, open state | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, GLYCEROL, ... | Authors: | Choy, M.S, Peti, W, Page, R. | Deposit date: | 2016-06-01 | Release date: | 2017-03-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.071 Å) | Cite: | Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery. Mol. Cell, 65, 2017
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5KAC
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![BU of 5kac by Molmil](/molmil-images/mine/5kac) | Protein Tyrosine Phosphatase 1B P185G mutant, open state | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, GLYCEROL, ... | Authors: | Choy, M.S, Machado, L.E.S.F, Peti, W, Page, R. | Deposit date: | 2016-06-01 | Release date: | 2017-03-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery. Mol. Cell, 65, 2017
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5KA3
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![BU of 5ka3 by Molmil](/molmil-images/mine/5ka3) | Protein Tyrosine Phosphatase 1B YAYA (Y152A, Y153A) mutant in complex with TCS401, closed state | Descriptor: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Choy, M.S, Peti, W, Page, R. | Deposit date: | 2016-06-01 | Release date: | 2017-03-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.141 Å) | Cite: | Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery. Mol. Cell, 65, 2017
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5KA1
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![BU of 5ka1 by Molmil](/molmil-images/mine/5ka1) | Protein Tyrosine Phosphatase 1B Delta helix 7 mutant in complex with TCS401, closed state | Descriptor: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Choy, M.S, Peti, W, Page, R. | Deposit date: | 2016-06-01 | Release date: | 2017-03-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery. Mol. Cell, 65, 2017
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8G69
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![BU of 8g69 by Molmil](/molmil-images/mine/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
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![BU of 8g67 by Molmil](/molmil-images/mine/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
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![BU of 8g6a by Molmil](/molmil-images/mine/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
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![BU of 8g68 by Molmil](/molmil-images/mine/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
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![BU of 8g65 by Molmil](/molmil-images/mine/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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8GWH
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![BU of 8gwh by Molmil](/molmil-images/mine/8gwh) | |
8GVV
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![BU of 8gvv by Molmil](/molmil-images/mine/8gvv) | PTPN21 PTP domain C1108S mutant | Descriptor: | IODIDE ION, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 21 | Authors: | Chen, L, Zheng, Y.Y, Zhou, C. | Deposit date: | 2022-09-15 | Release date: | 2023-09-20 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural analysis of PTPN21 reveals a dominant-negative effect of the FERM domain on its phosphatase activity. Sci Adv, 10, 2024
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5KA9
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![BU of 5ka9 by Molmil](/molmil-images/mine/5ka9) | Protein Tyrosine Phosphatase 1B L192A mutant in complex with TCS401, open state | Descriptor: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Choy, M.S, Peti, W, Page, R. | Deposit date: | 2016-06-01 | Release date: | 2017-03-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery. Mol. Cell, 65, 2017
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7KLX
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![BU of 7klx by Molmil](/molmil-images/mine/7klx) | Protein Tyrosine Phosphatase 1B with inhibitor | Descriptor: | 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid, MAGNESIUM ION, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Battaile, K.P, Chirgadze, Y, Ruzanov, M, Romanov, V, Lam, K, Gordon, R, Lin, A, Lam, R, Pai, E, Chirgadze, N. | Deposit date: | 2020-11-01 | Release date: | 2022-01-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.839 Å) | Cite: | Signal transfer in human protein tyrosine phosphatase PTP1B from allosteric inhibitor P00058. J.Biomol.Struct.Dyn., 2021
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7MM1
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![BU of 7mm1 by Molmil](/molmil-images/mine/7mm1) | PTP1B in complex with TCS401 by Native S-SAD at Room Temperature | Descriptor: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Greisman, J.B, Dalton, K.M, Hekstra, D.R. | Deposit date: | 2021-04-29 | Release date: | 2021-05-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Native SAD phasing at room temperature. Acta Crystallogr D Struct Biol, 78, 2022
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7LFO
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![BU of 7lfo by Molmil](/molmil-images/mine/7lfo) | Protein Tyrosine Phosphatase 1B | Descriptor: | MAGNESIUM ION, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Sarkar, A, Kim, E.Y, Hongdusit, A, Sankaran, B, Fox, J.M. | Deposit date: | 2021-01-18 | Release date: | 2021-05-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Microbially Guided Discovery and Biosynthesis of Biologically Active Natural Products. Acs Synth Biol, 10, 2021
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7L0C
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![BU of 7l0c by Molmil](/molmil-images/mine/7l0c) | Ligand-free PTP1B T177G | Descriptor: | Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Shen, R.D, Hengge, A.C, Johnson, S.J. | Deposit date: | 2020-12-11 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Single Residue on the WPD-Loop Affects the pH Dependency of Catalysis in Protein Tyrosine Phosphatases. Jacs Au, 1, 2021
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7L0M
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![BU of 7l0m by Molmil](/molmil-images/mine/7l0m) | Vanadate-bound YopH G352T | Descriptor: | Protein-tyrosine-phosphatase, VANADATE ION | Authors: | Shen, R.D, Hengge, A.C, Johnson, S.J. | Deposit date: | 2020-12-11 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Single Residue on the WPD-Loop Affects the pH Dependency of Catalysis in Protein Tyrosine Phosphatases. Jacs Au, 1, 2021
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7L0I
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![BU of 7l0i by Molmil](/molmil-images/mine/7l0i) | Ligand-free YopH G352T | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Protein-tyrosine-phosphatase | Authors: | Shen, R.D, Hengge, A.C, Johnson, S.J. | Deposit date: | 2020-12-11 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Single Residue on the WPD-Loop Affects the pH Dependency of Catalysis in Protein Tyrosine Phosphatases. Jacs Au, 1, 2021
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7L0H
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![BU of 7l0h by Molmil](/molmil-images/mine/7l0h) | Vanadate-bound PTP1B T177G | Descriptor: | Tyrosine-protein phosphatase non-receptor type 1, VANADATE ION | Authors: | Shen, R.D, Hengge, A.C, Johnson, S.J. | Deposit date: | 2020-12-11 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Single Residue on the WPD-Loop Affects the pH Dependency of Catalysis in Protein Tyrosine Phosphatases. Jacs Au, 1, 2021
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7MN7
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![BU of 7mn7 by Molmil](/molmil-images/mine/7mn7) | PTP1B F225Y in complex with TCS401 | Descriptor: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Torgeson, K.R, Page, R, Peti, W. | Deposit date: | 2021-04-30 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Conserved conformational dynamics determine enzyme activity. Sci Adv, 8, 2022
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7MN9
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![BU of 7mn9 by Molmil](/molmil-images/mine/7mn9) | PTP1B 1-284 F225Y-R199N | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, GLYCEROL, ... | Authors: | Torgeson, K.R, Page, R, Peti, W. | Deposit date: | 2021-04-30 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Conserved conformational dynamics determine enzyme activity. Sci Adv, 8, 2022
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7MNA
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![BU of 7mna by Molmil](/molmil-images/mine/7mna) | PTP1B 1-284 F225Y-R199N in complex with TCS401 | Descriptor: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Torgeson, K.R, Page, R, Peti, W. | Deposit date: | 2021-04-30 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Conserved conformational dynamics determine enzyme activity. Sci Adv, 8, 2022
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7MNC
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![BU of 7mnc by Molmil](/molmil-images/mine/7mnc) | PTP1B L204A | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Torgeson, K.R, Page, R, Peti, W. | Deposit date: | 2021-04-30 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Conserved conformational dynamics determine enzyme activity. Sci Adv, 8, 2022
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7MND
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![BU of 7mnd by Molmil](/molmil-images/mine/7mnd) | PTP1B L204A in complex with TCS401 | Descriptor: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Torgeson, K.R, Page, R, Peti, W. | Deposit date: | 2021-04-30 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Conserved conformational dynamics determine enzyme activity. Sci Adv, 8, 2022
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