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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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: | 2023-03-22 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife, 12, 2023
|
|
7FRL
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434917 | 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: | 2022-10-24 | Release date: | 2022-11-23 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife, 12, 2023
|
|
7FRS
| PanDDA analysis group deposition of ground-state model of PTP1B | 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 (1.83 Å) | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife, 12, 2023
|
|
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
|
|
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
|
|
7FQY
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000278a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, ~{N}1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine | 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 (2.13 Å) | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife, 12, 2023
|
|
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
|
|
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
|
|
7FQO
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000523a | Descriptor: | (1R,4R,5R,6S)-2-(methanesulfonyl)-4,6-dimethoxy-2-azabicyclo[3.3.1]nonane, 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 (1.93 Å) | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife, 12, 2023
|
|
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
|
|
7FQP
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000505a | Descriptor: | (6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione, 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
|
|
7FRH
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434762 | 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: | 2022-10-24 | 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
|
|