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
| 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
| 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
| 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
| 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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1CCB
| THE ASP-HIS-FE TRIAD OF CYTOCHROME C PEROXIDASE CONTROLS THE REDUCTION POTENTIAL, ELECTRONIC STRUCTURE, AND COUPLING OF THE TRYPTOPHAN FREE-RADICAL TO THE HEME | Descriptor: | CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Goodin, D.B, Mcree, D.E. | Deposit date: | 1993-01-04 | Release date: | 1993-10-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Asp-His-Fe triad of cytochrome c peroxidase controls the reduction potential, electronic structure, and coupling of the tryptophan free radical to the heme. Biochemistry, 32, 1993
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4XX1
| Low resolution structure of LCAT in complex with Fab1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab1 heavy chain, Fab1 light chain, ... | Authors: | Piper, D.E, Walker, N.P.C, Romanow, W.G, Thibault, S.T. | Deposit date: | 2015-01-29 | Release date: | 2015-07-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | The high-resolution crystal structure of human LCAT. J.Lipid Res., 56, 2015
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1CCC
| THE ASP-HIS-FE TRIAD OF CYTOCHROME C PEROXIDASE CONTROLS THE REDUCTION POTENTIAL, ELECTRONIC STRUCTURE, AND COUPLING OF THE TRYPTOPHAN FREE-RADICAL TO THE HEME | Descriptor: | CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Goodin, D.B, Mcree, D.E. | Deposit date: | 1993-01-04 | Release date: | 1993-10-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Asp-His-Fe triad of cytochrome c peroxidase controls the reduction potential, electronic structure, and coupling of the tryptophan free radical to the heme. Biochemistry, 32, 1993
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4XQ4
| X-ray structure analysis of xylanase - N44D | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | Deposit date: | 2015-01-19 | Release date: | 2015-09-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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1DS4
| CYTOCHROME C PEROXIDASE H175G MUTANT, IMIDAZOLE COMPLEX, PH 6, 100K | Descriptor: | CYTOCHROME C PEROXIDASE, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Hirst, J, Wilcox, S.K, Williams, P.A, McRee, D.E, Goodin, D.B. | Deposit date: | 2000-01-07 | Release date: | 2001-03-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Replacement of the axial histidine ligand with imidazole in cytochrome c peroxidase. 1. Effects on structure. Biochemistry, 40, 2001
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1DT1
| THERMUS THERMOPHILUS CYTOCHROME C552 SYNTHESIZED BY ESCHERICHIA COLI | Descriptor: | CYTOCHROME C552, HEME C | Authors: | Fee, J.A, Chen, Y, Hill, M.J, Gomez-Moran, E, Loehr, T, Ai, J, Thony-Meyer, L, Williams, P.A, Stura, E, Sridhar, V, McRee, D.E. | Deposit date: | 2000-01-10 | Release date: | 2000-02-18 | Last modified: | 2021-03-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Integrity of thermus thermophilus cytochrome c552 synthesized by Escherichia coli cells expressing the host-specific cytochrome c maturation genes, ccmABCDEFGH: biochemical, spectral, and structural characterization of the recombinant protein. Protein Sci., 9, 2000
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6P0P
| Human beta-tryptase co-crystal structure with 5-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}-2-(3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}-[1,1'-biphenyl]-3-yl)-2-hydroxy-2H-1,3,2-benzodioxaborol-2-uide | Descriptor: | (3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}[1,1'-biphenyl]-3-yl){4-[3-(aminomethyl)phenyl]piperidin-1-yl}[3,4-di(hydroxy-kappaO)phenyl]methanonato(2-)hydroxyborate(1-), 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, SULFATE ION, ... | Authors: | Giardina, S.F, Pingle, M.R, Werner, D.S, Feinberg, P.B, Foreman, K.W, Bergstrom, D.E, Arnold, L.D, Barany, F. | Deposit date: | 2019-05-17 | Release date: | 2020-03-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Novel, Self-Assembling Dimeric Inhibitors of Human beta Tryptase. J.Med.Chem., 63, 2020
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6P3O
| Tetrahydroprotoberberine N-methyltransferase in complex with (S)-cis-N-methylstylopine and S-adenosylhomocysteine | Descriptor: | (5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium, S-ADENOSYL-L-HOMOCYSTEINE, Tetrahydroprotoberberine N-methyltransferase | Authors: | Lang, D.E, Morris, J.S, Rowley, M, Torres, M.A, Maksimovich, V.A, Facchini, P.J, Ng, K.K.S. | Deposit date: | 2019-05-24 | Release date: | 2019-08-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-function studies of tetrahydroprotoberberineN-methyltransferase reveal the molecular basis of stereoselective substrate recognition. J.Biol.Chem., 294, 2019
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4XWG
| Crystal Structure of LCAT (C31Y) in complex with Fab1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab1 Heavy Chain, Fab1 Light Chain, ... | Authors: | Piper, D.E, Walker, N.P.C, Romanow, W.G, Thibault, S.T. | Deposit date: | 2015-01-28 | Release date: | 2015-07-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | The high-resolution crystal structure of human LCAT. J.Lipid Res., 56, 2015
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1DSP
| CYTOCHROME C PEROXIDASE H175G MUTANT, IMIDAZOLE COMPLEX AT PH 7, ROOM TEMPERATURE. | Descriptor: | CYTOCHROME C PEROXIDASE, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Hirst, J, Wilcox, S.K, Williams, P.A, McRee, D.E, Goodin, D.B. | Deposit date: | 2000-01-07 | Release date: | 2001-03-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Replacement of the axial histidine ligand with imidazole in cytochrome c peroxidase. 1. Effects on structure. Biochemistry, 40, 2001
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6P3M
| Tetrahydroprotoberberine N-methyltransferase in complex with S-adenosylhomocysteine | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, tetrahydroprotoberberine N-methyltransferase | Authors: | Lang, D.E, Morris, J.S, Rowley, M, Torres, M.A, Maksimovich, V.A, Facchini, P.J, Ng, K.K.S. | Deposit date: | 2019-05-24 | Release date: | 2019-08-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-function studies of tetrahydroprotoberberineN-methyltransferase reveal the molecular basis of stereoselective substrate recognition. J.Biol.Chem., 294, 2019
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1DSG
| CYTOCHROME C PEROXIDASE H175G MUTANT, IMIDAZOLE COMPLEX AT PH 5, ROOM TEMPERATURE. | Descriptor: | CYTOCHROME C PEROXIDASE, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Hirst, J, Wilcox, S.K, Williams, P.A, McRee, D.E, Goodin, D.B. | Deposit date: | 2000-01-07 | Release date: | 2001-03-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Replacement of the axial histidine ligand with imidazole in cytochrome c peroxidase. 1. Effects on structure. Biochemistry, 40, 2001
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6P3N
| Tetrahydroprotoberberine N-methyltransferase in complex with S-adenosylmethionine | Descriptor: | S-ADENOSYLMETHIONINE, tetrahydroprotoberberine N-methyltransferase | Authors: | Lang, D.E, Morris, J.S, Rowley, M, Torres, M.A, Maksimovich, V.A, Facchini, P.J, Ng, K.K.S. | Deposit date: | 2019-05-24 | Release date: | 2019-08-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-function studies of tetrahydroprotoberberineN-methyltransferase reveal the molecular basis of stereoselective substrate recognition. J.Biol.Chem., 294, 2019
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1DZ4
| ferric p450cam from pseudomonas putida | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CAMPHOR, CYTOCHROME P450-CAM, ... | Authors: | Schlichting, I, Berendzen, J, Chu, K, Stock, A.M, Maves, S.A, Benson, D.E, Sweet, R.M, Ringe, D, Petsko, G.A, Sligar, S.G. | Deposit date: | 2000-02-16 | Release date: | 2000-07-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The Catalytic Pathway of Cytochrome P450Cam at Atomic Resolution Science, 287, 2000
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1DUT
| FIV DUTP PYROPHOSPHATASE | Descriptor: | DUTP PYROPHOSPHATASE, MAGNESIUM ION | Authors: | Prasad, G.S, Stura, E.A, Mcree, D.E, Laco, G.S, Hasselkus-Light, C, Elder, J.H, Stout, C.D. | Deposit date: | 1996-09-15 | Release date: | 1997-01-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of dUTP pyrophosphatase from feline immunodeficiency virus. Protein Sci., 5, 1996
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8G63
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6PCK
| Crystal structure of human diphosphoinositol polyphosphate phosphohydrolase 1 in complex with 1-IP7 | Descriptor: | (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, ... | Authors: | Dollins, D.E, Neubauer, J, Dong, J, York, J.D. | Deposit date: | 2019-06-17 | Release date: | 2020-04-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Vip1 is a kinase and pyrophosphatase switch that regulates inositol diphosphate signaling. Proc.Natl.Acad.Sci.USA, 117, 2020
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4YJ2
| Crystal structure of tubulin bound to MI-181 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole, CALCIUM ION, ... | Authors: | McNamara, D.E, Torres, J.Z, Yeates, T.O. | Deposit date: | 2015-03-03 | Release date: | 2015-05-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structures of potent anticancer compounds bound to tubulin. Protein Sci., 24, 2015
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6P1L
| Crystal structure of EGFR in complex with EAI045 | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2019-05-20 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors. Acs Med.Chem.Lett., 10, 2019
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6PCL
| Crystal structure of human diphosphoinositol polyphosphate phosphohydrolase 1 in complex with 5-IP7 | Descriptor: | (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, ... | Authors: | Dollins, D.E, Neubauer, J, Dong, J, York, J.D. | Deposit date: | 2019-06-17 | Release date: | 2020-04-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Vip1 is a kinase and pyrophosphatase switch that regulates inositol diphosphate signaling. Proc.Natl.Acad.Sci.USA, 117, 2020
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