5TOG
| Room temperature structure of ubiquitin variant u7ub25.2540 | Descriptor: | Polyubiquitin-B, SULFATE ION | Authors: | Biel, J.T, Thompson, M.C, Cunningham, C.N, Corn, J.E, Fraser, J.S. | Deposit date: | 2016-10-17 | Release date: | 2017-05-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Flexibility and Design: Conformational Heterogeneity along the Evolutionary Trajectory of a Redesigned Ubiquitin. Structure, 25, 2017
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5TOF
| Room temperature structure of ubiquitin variant u7ub25 | Descriptor: | Polyubiquitin-B, SULFATE ION | Authors: | Biel, J.T, Thompson, M.C, Cunningham, C.N, Corn, J.E, Fraser, J.S. | Deposit date: | 2016-10-17 | Release date: | 2017-05-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Flexibility and Design: Conformational Heterogeneity along the Evolutionary Trajectory of a Redesigned Ubiquitin. Structure, 25, 2017
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1Y7M
| Crystal Structure of the B. subtilis YkuD protein at 2 A resolution | Descriptor: | CADMIUM ION, SULFATE ION, hypothetical protein BSU14040 | Authors: | Bielnicki, J.A, Devedjiev, Y, Derewenda, U, Dauter, Z, Joachimiak, A, Derewenda, Z.S, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2004-12-09 | Release date: | 2005-03-01 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | B. subtilis ykuD protein at 2.0 A resolution: insights into the structure and function of a novel, ubiquitous family of bacterial enzymes. Proteins, 62, 2006
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3T06
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6UCW
| Multi-conformer model of Apo Ketosteroid Isomerase from Pseudomonas Putida (pKSI) at 250 K | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Steroid Delta-isomerase | Authors: | Yabukarski, F, Herschlag, D, Biel, J.T, Fraser, J.S. | Deposit date: | 2019-09-17 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Assessment of enzyme active site positioning and tests of catalytic mechanisms through X-ray-derived conformational ensembles. Proc.Natl.Acad.Sci.USA, 117, 2020
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6UCN
| Multi-conformer model of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to Equilenin at 250 K | Descriptor: | CHLORIDE ION, EQUILENIN, MAGNESIUM ION, ... | Authors: | Yabukarski, F, Herschlag, D, Biel, J.T, Fraser, J.S. | Deposit date: | 2019-09-16 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Assessment of enzyme active site positioning and tests of catalytic mechanisms through X-ray-derived conformational ensembles. Proc.Natl.Acad.Sci.USA, 117, 2020
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6UCY
| Multi-conformer model of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to 4-Androstenedione at 250 K | Descriptor: | 4-ANDROSTENE-3-17-DIONE, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Yabukarski, F, Herschlag, D, Biel, J.T, Fraser, J.S. | Deposit date: | 2019-09-18 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Assessment of enzyme active site positioning and tests of catalytic mechanisms through X-ray-derived conformational ensembles. Proc.Natl.Acad.Sci.USA, 117, 2020
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6B8Z
| Multiconformer model of WT PTP1B with BB3 at 273 K | Descriptor: | 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2017-10-09 | Release date: | 2018-06-20 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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6B90
| Multiconformer model of apo WT PTP1B with glycerol at 100 K (ALTERNATIVE REFINEMENT OF PDB 1SUG showing conformational heterogeneity) | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2017-10-09 | Release date: | 2018-06-20 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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6B8T
| Multiconformer model of apo WT PTP1B with glycerol at 240 K | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2017-10-09 | Release date: | 2018-06-20 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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6BAI
| Multiconformer model of apo K197C PTP1B at 100 K | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2017-10-12 | Release date: | 2018-06-20 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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6B8E
| Multiconformer model of apo WT PTP1B with glycerol at 180 K | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2017-10-06 | Release date: | 2018-06-20 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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6B8X
| Multiconformer model of apo WT PTP1B with glycerol at 278 K | Descriptor: | GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2017-10-09 | Release date: | 2018-06-20 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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6B95
| Multiconformer model of K197C PTP1B tethered to compound 2 at 100 K | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-(2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-yl)-2-sulfanylacetamide, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2017-10-10 | Release date: | 2018-06-20 | Last modified: | 2022-03-23 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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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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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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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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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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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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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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7FQS
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000555a | Descriptor: | (2R,5R,6S)-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-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 (2.12 Å) | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife, 12, 2023
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7FRI
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z321318226 | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-(4-methoxyphenyl)-N'-pyridin-4-ylurea, 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 (1.86 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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