2GDR
| Crystal structure of a bacterial glutathione transferase | Descriptor: | GLUTATHIONE, glutathione S-transferase | Authors: | Tocheva, E.I, Fortin, P.D, Eltis, L.D, Murphy, M.E.P. | Deposit date: | 2006-03-16 | Release date: | 2006-08-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structures of Ternary Complexes of BphK, a Bacterial Glutathione S-Transferase That Reductively Dechlorinates Polychlorinated Biphenyl Metabolites. J.Biol.Chem., 281, 2006
|
|
3UDD
| Tankyrase-1 in complex with small molecule inhibitor | Descriptor: | 3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole, GLYCEROL, SULFATE ION, ... | Authors: | Kirby, C.A, Stams, T. | Deposit date: | 2011-10-28 | Release date: | 2012-02-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | [1,2,4]triazol-3-ylsulfanylmethyl)-3-phenyl-[1,2,4]oxadiazoles: antagonists of the Wnt pathway that inhibit tankyrases 1 and 2 via novel adenosine pocket binding. J.Med.Chem., 55, 2012
|
|
3VB0
| Crystal structure of 2,2',3-trihydroxybiphenyl 1,2-dioxygenase from dibenzofuran-degrading Sphingomonas wittichii strain RW1 | Descriptor: | FE (II) ION, Glyoxalase/bleomycin resistance protein/dioxygenase, HEXAETHYLENE GLYCOL, ... | Authors: | Koksal, M, Kumar, P, Bolin, J.T. | Deposit date: | 2011-12-30 | Release date: | 2013-04-03 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of a dibenzofuran-degrading dioxygenase: an unusual spatially heterogeneous crystal with a hypersymmetric intensity distribution To be Published
|
|
2DSA
| Ternary complex of BphK, a bacterial GST | Descriptor: | (2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID, GLUTATHIONE, Glutathione S-transferase | Authors: | Tocheva, E.I, Murphy, M.E.P. | Deposit date: | 2006-06-24 | Release date: | 2006-08-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structures of ternary complexes of BphK, a bacterial glutathione S-transferase that reductively dechlorinates polychlorinated biphenyl metabolites J.Biol.Chem., 281, 2006
|
|
4WV7
| HEAT SHOCK PROTEIN 70 SUBSTRATE BINDING DOMAIN WITH COVALENTLY LINKED NOVOLACTONE | Descriptor: | (5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid, Heat shock 70 kDa protein 1A/1B | Authors: | Kirby, C.A, Baird, J, Stams, T. | Deposit date: | 2014-11-04 | Release date: | 2015-01-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | The novolactone natural product disrupts the allosteric regulation of hsp70. Chem.Biol., 22, 2015
|
|
4WV5
| |
5TQH
| IDH1 R132H mutant in complex with IDH889 | Descriptor: | (4S)-3-[2-({(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-oxazolidin-2-one, CITRATE ANION, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | Authors: | Xie, X, Kulathila, R. | Deposit date: | 2016-10-24 | Release date: | 2017-01-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Optimization of 3-Pyrimidin-4-yl-oxazolidin-2-ones as Allosteric and Mutant Specific Inhibitors of IDH1. ACS Med Chem Lett, 8, 2017
|
|
5EHR
| |
5EHP
| Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836 | Descriptor: | 5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Stams, T, Fodor, M. | Deposit date: | 2015-10-28 | Release date: | 2016-07-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Allosteric Inhibition of SHP2: Identification of a Potent, Selective, and Orally Efficacious Phosphatase Inhibitor. J.Med.Chem., 59, 2016
|
|
4KRS
| Tankyrase-1 complexed with small molecule inhibitor | Descriptor: | 4-tert-butyl-N-(5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)benzamide, SULFATE ION, Tankyrase-1, ... | Authors: | Stams, T, Kirby, C. | Deposit date: | 2013-05-17 | Release date: | 2013-08-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Structure-Efficiency Relationship of [1,2,4]Triazol-3-ylamines as Novel Nicotinamide Isosteres that Inhibit Tankyrases. J.Med.Chem., 56, 2013
|
|
4LI7
| TANKYRASE-1 complexed with small molecule inhibitor 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide | Descriptor: | 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide, SODIUM ION, SULFATE ION, ... | Authors: | Kirby, C.A, Stams, T. | Deposit date: | 2013-07-02 | Release date: | 2013-08-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor. J.Med.Chem., 56, 2013
|
|
4LI6
| TANKYRASE-1 Complexed with small molecule inhibitor N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide | Descriptor: | N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide, SULFATE ION, Tankyrase-1, ... | Authors: | Kirby, C.A, Stams, T. | Deposit date: | 2013-07-02 | Release date: | 2013-08-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor. J.Med.Chem., 56, 2013
|
|
4LI8
| TANKYRASE-1 complexed with small molecule inhibitor 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide | Descriptor: | 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide, SULFATE ION, Tankyrase-1, ... | Authors: | Kirby, C.A, Stams, T. | Deposit date: | 2013-07-02 | Release date: | 2013-08-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.521 Å) | Cite: | Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor. J.Med.Chem., 56, 2013
|
|
7JVN
| |
7JVM
| |
5IBS
| Structure of E76Q, a Cancer-Associated Mutation of the Oncogenic Phosphatase SHP2 | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Blacklow, S.C, Stams, T, Fodor, M, LaRochelle, J.R. | Deposit date: | 2016-02-22 | Release date: | 2016-04-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Structural and Functional Consequences of Three Cancer-Associated Mutations of the Oncogenic Phosphatase SHP2. Biochemistry, 55, 2016
|
|
5I6V
| |
5IBM
| Structure of S502P, a Cancer-Associated Mutation of the Oncogenic Phosphatase SHP2 | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Blacklow, S.C, Stams, T, Fodor, M, LaRochelle, J.R. | Deposit date: | 2016-02-22 | Release date: | 2016-04-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Structural and Functional Consequences of Three Cancer-Associated Mutations of the Oncogenic Phosphatase SHP2. Biochemistry, 55, 2016
|
|
1KNF
| Crystal Structure of 2,3-dihydroxybiphenyl 1,2-dioxygenase Complexed with 3-methyl Catechol under Anaerobic Condition | Descriptor: | 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE, 3-METHYLCATECHOL, FE (II) ION, ... | Authors: | Han, S, Bolin, J.T. | Deposit date: | 2001-12-18 | Release date: | 2002-03-27 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular basis for the stabilization and inhibition of 2, 3-dihydroxybiphenyl 1,2-dioxygenase by t-butanol. J.Biol.Chem., 273, 1998
|
|
1KMY
| Crystal Structure of 2,3-dihydroxybiphenyl 1,2-dioxygenase Complexed with 2,3-dihydroxybiphenyl under Anaerobic Condition | Descriptor: | 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE, BIPHENYL-2,3-DIOL, FE (II) ION, ... | Authors: | Han, S, Bolin, J.T. | Deposit date: | 2001-12-17 | Release date: | 2002-02-20 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular basis for the stabilization and inhibition of 2, 3-dihydroxybiphenyl 1,2-dioxygenase by t-butanol. J.Biol.Chem., 273, 1998
|
|
1KND
| Crystal Structure of 2,3-dihydroxybiphenyl 1,2-dioxygenase Complexed with Catechol under Anaerobic Condition | Descriptor: | 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE, CATECHOL, FE (II) ION, ... | Authors: | Han, S, Bolin, J.T. | Deposit date: | 2001-12-18 | Release date: | 2002-03-27 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular basis for the stabilization and inhibition of 2, 3-dihydroxybiphenyl 1,2-dioxygenase by t-butanol. J.Biol.Chem., 273, 1998
|
|
8TSA
| Human PI3K p85alpha/p110alpha H1047R bound to compound 2 | Descriptor: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J, Valverde, R. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
|
|
8TS7
| Human PI3K p85alpha/p110alpha | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
|
|
8TS8
| p85alpha/p110alpha heterodimer H1047R mutant | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
|
|
8TSB
| Human PI3K p85alpha/p110alpha bound to compound 2 | Descriptor: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.53 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
|
|