8DAI
 
 | |
7RIN
 | |
7LVC
 | | E. coli DHFR by Native Mn,P,S-SAD at Room Temperature | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Greisman, J.B, Dalton, K.M, Hekstra, D.R. | | Deposit date: | 2021-02-24 | | Release date: | 2021-03-17 | | Last modified: | 2022-08-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Native SAD phasing at room temperature.
Acta Crystallogr D Struct Biol, 78, 2022
|
|
8G4Z
 | | E. coli DHFR complex with NADP+ and folate: EF-X off model by Laue diffraction (no electric field) | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Klureza, M.A, Hekstra, D.R. | | Deposit date: | 2023-02-10 | | Release date: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | E. coli DHFR complex with NADP+ and folate: EF-X off model by Laue diffraction (no electric field)
To Be Published
|
|
8G50
 | | E. coli DHFR complex with NADP+ and folate: EF-X excited state model by Laue diffraction (electric field along b axis; 8-fold extrapolation of structure factor differences) | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Klureza, M.A, Hekstra, D.R. | | Deposit date: | 2023-02-10 | | Release date: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | E. coli DHFR complex with NADP+ and folate: EF-X excited state model by Laue diffraction (electric field along b axis; 8-fold extrapolation of structure factor differences)
To Be Published
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
7L84
 | |
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
|
|
5SST
 | | DHFR:NADP+:FOL complex at 270 K (crystal 2) | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | | Deposit date: | 2022-07-03 | | Release date: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | DHFR:NADP+:FOL complex at 270 K
To Be Published
|
|
5SSV
 | | DHFR:NADP+:FOL complex at 270 K (crystal 4) | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | | Deposit date: | 2022-07-03 | | Release date: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | DHFR:NADP+:FOL complex at 270 K
To Be Published
|
|
5SSS
 | | DHFR:NADP+:FOL complex at 270 K (crystal 1) | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | | Deposit date: | 2022-07-03 | | Release date: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | DHFR:NADP+:FOL complex at 270 K
To Be Published
|
|
5SSU
 | | DHFR:NADP+:FOL complex at 270 K (crystal 3) | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | | Deposit date: | 2022-07-03 | | Release date: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | DHFR:NADP+:FOL complex at 270 K
To Be Published
|
|
5SSW
 | | DHFR:NADP+:FOL complex at 270 K (multi-crystal) | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | | Deposit date: | 2022-07-03 | | Release date: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | DHFR:NADP+:FOL complex at 270 K
To Be Published
|
|
7FQ0
 | | DHFR:NADP+:FOL complex at 300 K (crystal 4) | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | | Deposit date: | 2022-09-10 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | DHFR:NADP+:FOL complex at 300 K
To Be Published
|
|
7FPQ
 | | DHFR:NADP+:FOL complex at 280 K (multi-crystal) | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | | Deposit date: | 2022-09-09 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | DHFR:NADP+:FOL complex at 280 K
To Be Published
|
|
7FPL
 | | DHFR:NADP+:FOL complex at 280 K (crystal 1) | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | | Deposit date: | 2022-09-09 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | DHFR:NADP+:FOL complex at 280 K
To Be Published
|
|
7FPU
 | | DHFR:NADP+:FOL complex at 290 K (crystal 4) | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | | Deposit date: | 2022-09-10 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | DHFR:NADP+:FOL complex at 290 K
To Be Published
|
|
7FPP
 | | DHFR:NADP+:FOL complex at 280 K (crystal 5) | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | | Deposit date: | 2022-09-09 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | DHFR:NADP+:FOL complex at 280 K
To Be Published
|
|
7FPT
 | | DHFR:NADP+:FOL complex at 290 K (crystal 3) | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | | Deposit date: | 2022-09-10 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | DHFR:NADP+:FOL complex at 290 K
To Be Published
|
|
7FPW
 | | DHFR:NADP+:FOL complex at 290 K (multi-crystal) | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | | Deposit date: | 2022-09-10 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | DHFR:NADP+:FOL complex at 290 K
To Be Published
|
|
7FQ1
 | | DHFR:NADP+:FOL complex at 300 K (crystal 5) | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | | Deposit date: | 2022-09-10 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | DHFR:NADP+:FOL complex at 300 K
To Be Published
|
|
