7TDY
| The ubiquitin-associated domain of human thirty-eight negative kinase 1, flexibly fused to the 1TEL crystallization chaperone via a 2-glycine linker and crystallized at low protein concentration | Descriptor: | FORMIC ACID, Transcription factor ETV6,Non-receptor tyrosine-protein kinase TNK1 | Authors: | Nawarathnage, S, Bunn, D.R, Stewart, C, Doukev, T, Moody, J.D. | Deposit date: | 2022-01-03 | Release date: | 2023-01-11 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Fusion crystallization reveals the behavior of both the 1TEL crystallization chaperone and the TNK1 UBA domain. Structure, 31, 2023
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7TCY
| The ubiquitin-associated domain of human thirty-eight negative kinase I | Descriptor: | CHLORIDE ION, FORMIC ACID, MAGNESIUM ION, ... | Authors: | Nawarathnage, S, Bunn, R.D, Stewart, C, Doukov, T, Moody, J.D. | Deposit date: | 2021-12-29 | Release date: | 2023-01-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Fusion crystallization reveals the behavior of both the 1TEL crystallization chaperone and the TNK1 UBA domain. Structure, 31, 2023
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6DHN
| Bovine glutamate dehydrogenase complexed with Eu3+ | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, GLUTAMIC ACID, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Smith, T.J. | Deposit date: | 2018-05-20 | Release date: | 2018-07-25 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | A novel mechanism of V-type zinc inhibition of glutamate dehydrogenase results from disruption of subunit interactions necessary for efficient catalysis. FEBS J., 278, 2011
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6EG3
| Crystal structure of human BRM in complex with compound 15 | Descriptor: | 3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic acid, ETHANOL, Maltose/maltodextrin-binding periplasmic protein,Probable global transcription activator SNF2L2 | Authors: | Zhu, X, Kulathila, R, Hu, T, Xie, X. | Deposit date: | 2018-08-17 | Release date: | 2018-10-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Discovery of Orally Active Inhibitors of Brahma Homolog (BRM)/SMARCA2 ATPase Activity for the Treatment of Brahma Related Gene 1 (BRG1)/SMARCA4-Mutant Cancers. J. Med. Chem., 61, 2018
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6EG2
| Crystal structure of human BRM in complex with compound 16 | Descriptor: | ISOPROPYL ALCOHOL, Maltose/maltodextrin-binding periplasmic protein,Probable global transcription activator SNF2L2, N-(5-amino-2-chloropyridin-4-yl)-N'-(4-bromo-3-{[3-(hydroxymethyl)phenyl]ethynyl}-1,2-thiazol-5-yl)urea | Authors: | Zhu, X, Kulathila, R, Hu, T, Xie, X. | Deposit date: | 2018-08-17 | Release date: | 2018-10-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.98 Å) | Cite: | Discovery of Orally Active Inhibitors of Brahma Homolog (BRM)/SMARCA2 ATPase Activity for the Treatment of Brahma Related Gene 1 (BRG1)/SMARCA4-Mutant Cancers. J. Med. Chem., 61, 2018
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6MD9
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6MDA
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6MDC
| Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-pyrimidinone 1 SHP389 | Descriptor: | 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[3-chloro-2-(cyclopropylamino)pyridin-4-yl]-5-methyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Fodor, M, Stams, T. | Deposit date: | 2018-09-04 | Release date: | 2019-02-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Optimization of Fused Bicyclic Allosteric SHP2 Inhibitors. J. Med. Chem., 62, 2019
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6MDD
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5IHC
| MELK in complex with NVS-MELK12B | Descriptor: | 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-[(piperidin-4-yl)methoxy]pyridine, Maternal embryonic leucine zipper kinase | Authors: | Sprague, E.R, Brazell, T. | Deposit date: | 2016-02-29 | Release date: | 2016-06-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight. J.Med.Chem., 59, 2016
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5IHA
| MELK in complex with NVS-MELK8F | Descriptor: | 1-methyl-4-(4-{4-[3-(2-methylpropoxy)pyridin-4-yl]-1H-pyrazol-1-yl}phenyl)piperazine, Maternal embryonic leucine zipper kinase | Authors: | Sprague, E.R, Brazell, T. | Deposit date: | 2016-02-29 | Release date: | 2016-06-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight. J.Med.Chem., 59, 2016
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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
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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
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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
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7JVN
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7JVM
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5IH8
| MELK in complex with NVS-MELK1 | Descriptor: | Maternal embryonic leucine zipper kinase, N-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol-1-yl]benzamide | Authors: | Sprague, E.R, Puleo, D.E. | Deposit date: | 2016-02-29 | Release date: | 2016-06-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight. J.Med.Chem., 59, 2016
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5IH9
| MELK in complex with NVS-MELK8A | Descriptor: | 1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine, Maternal embryonic leucine zipper kinase | Authors: | Sprague, E.R, Puleo, D.E. | Deposit date: | 2016-02-29 | Release date: | 2016-06-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight. J.Med.Chem., 59, 2016
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7SQ1
| BG505.MD39TS Env trimer in complex with Fab from antibody C05 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, C05 Fab Light chain, ... | Authors: | Moore, A, Du, J, Xu, Z, Walker, S, Kulp, D.W, Pallesen, J. | Deposit date: | 2021-11-04 | Release date: | 2022-06-22 | Last modified: | 2022-12-07 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Induction of tier-2 neutralizing antibodies in mice with a DNA-encoded HIV envelope native like trimer. Nat Commun, 13, 2022
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2M9O
| Solution structure of kalata B7 | Descriptor: | Kalata-B7 | Authors: | Daly, N, Elliott, A, Craik, D. | Deposit date: | 2013-06-18 | Release date: | 2013-11-20 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Cyclotides as templates for peptide GPCR ligand design - discovery of the target receptor of the oxytocic plant peptide kalata B7 Proc.Natl.Acad.Sci.USA, 2013
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4EO7
| Crystal structure of the TIR domain of human myeloid differentiation primary response protein 88. | Descriptor: | MAGNESIUM ION, Myeloid differentiation primary response protein MyD88 | Authors: | Snyder, G.A, Cirl, C, Jiang, J.S, Chen, P, Smith, T, Xiao, T.S. | Deposit date: | 2012-04-13 | Release date: | 2013-04-10 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.449 Å) | Cite: | Molecular mechanisms for the subversion of MyD88 signaling by TcpC from virulent uropathogenic Escherichia coli. Proc.Natl.Acad.Sci.USA, 110, 2013
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3NUP
| CDK6 (monomeric) in complex with inhibitor | Descriptor: | 4-[3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine, Cell division protein kinase 6 | Authors: | Chopra, R. | Deposit date: | 2010-07-07 | Release date: | 2010-12-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | 4-(Pyrazol-4-yl)-pyrimidines as selective inhibitors of cyclin-dependent kinase 4/6. J.Med.Chem., 53, 2010
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3NUX
| CDK6 (monomeric) in complex with inhibitor | Descriptor: | 4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine, Cell division protein kinase 6 | Authors: | Chopra, R. | Deposit date: | 2010-07-07 | Release date: | 2010-12-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | 4-(Pyrazol-4-yl)-pyrimidines as selective inhibitors of cyclin-dependent kinase 4/6. J.Med.Chem., 53, 2010
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4EZ5
| CDK6 (monomeric) in complex with inhibitor | Descriptor: | Cyclin-dependent kinase 6, {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone | Authors: | Chopra, R, Xu, M. | Deposit date: | 2012-05-02 | Release date: | 2013-02-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors. ACS Med Chem Lett, 3, 2012
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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
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