5K7G
 
 | | IRAK4 in complex with AZ3862 | | Descriptor: | (3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one, Interleukin-1 receptor-associated kinase 4, SULFATE ION | | Authors: | Ferguson, A.D. | | Deposit date: | 2016-05-26 | | Release date: | 2017-12-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
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5K72
 | | IRAK4 in complex with Compound 21 | | Descriptor: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine | | Authors: | Ferguson, A.D. | | Deposit date: | 2016-05-25 | | Release date: | 2017-12-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
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5K9I
 | | Crystal structure of c-SRC in complex with a covalent lysine probe | | Descriptor: | 4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Wan, X, Ouyang, S, Zhao, Q, Taunton, J. | | Deposit date: | 2016-05-31 | | Release date: | 2017-02-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Broad-Spectrum Kinase Profiling in Live Cells with Lysine-Targeted Sulfonyl Fluoride Probes.
J. Am. Chem. Soc., 139, 2017
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5KHX
 | | Crystal structure of JAK1 in complex with PF-4950736 | | Descriptor: | Tyrosine-protein kinase JAK1, ~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide | | Authors: | Han, S, Caspers, N.L. | | Deposit date: | 2016-06-16 | | Release date: | 2016-11-09 | | Last modified: | 2018-05-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Development of a high-throughput crystal structure-determination platform for JAK1 using a novel metal-chelator soaking system.
Acta Crystallogr F Struct Biol Commun, 72, 2016
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5JSM
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5K0K
 | | Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC2434 | | Descriptor: | 15-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-4,5,6,7,9,10,11,12-octahydro-2,16-(azenometheno)pyrrolo[2,1-d][1,3,5,9]te traazacyclotetradecin-8(3H)-one, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Wang, X, Liu, J, Zhang, W, Stashko, M.A, Nichols, J, DeRyckere, D, Miley, M.J, Norris-Drouin, J, Chen, Z, Machius, M, Wood, E, Graham, D.K, Earp, H.S, Graham, K, Kireev, D, Frye, S.V. | | Deposit date: | 2016-05-17 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.545 Å) | | Cite: | Design and Synthesis of Novel Macrocyclic Mer Tyrosine Kinase Inhibitors.
ACS Med Chem Lett, 7, 2016
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5K0X
 | | Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC2541 | | Descriptor: | (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide, CHLORIDE ION, Tyrosine-protein kinase Mer | | Authors: | McIver, A.L, Zhang, W, Liu, Q, Jiang, X, Stashko, M.A, Nichols, J, Miley, M.J, Norris-Drouin, J, Machius, M, DeRyckere, D, Wood, E, Graham, D.K, Earp, H.S, Kireev, D, Frye, S.V, Wang, X. | | Deposit date: | 2016-05-17 | | Release date: | 2017-02-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.231 Å) | | Cite: | Discovery of Macrocyclic Pyrimidines as MerTK-Specific Inhibitors.
ChemMedChem, 12, 2017
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5K76
 | | IRAK4 in complex with Compound 28 | | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine | | Authors: | Ferguson, A.D. | | Deposit date: | 2016-05-25 | | Release date: | 2017-12-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
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5K7I
 | | IRAK4 in complex with AZ3864 | | Descriptor: | (3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one, Interleukin-1 receptor-associated kinase 4, SULFATE ION | | Authors: | Ferguson, A.D. | | Deposit date: | 2016-05-26 | | Release date: | 2017-12-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
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5JT2
 | | BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-BISAMIDE | | Descriptor: | 2,2'-oxybis(N-{[4-(3-{2,6-difluoro-3-[(propane-1-sulfonyl)amino]benzoyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl}acetamide), BENZAMIDINE, Serine/threonine-protein kinase B-raf | | Authors: | Grasso, M.J, Marmorstein, R. | | Deposit date: | 2016-05-09 | | Release date: | 2016-09-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.702 Å) | | Cite: | Chemically Linked Vemurafenib Inhibitors Promote an Inactive BRAF(V600E) Conformation.
Acs Chem.Biol., 11, 2016
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5K5X
 | | Crystal structure of human PDGFRA | | Descriptor: | Platelet-derived growth factor receptor alpha, SULFATE ION | | Authors: | Yan, X.E, Liang, L, Yun, C.H. | | Deposit date: | 2016-05-24 | | Release date: | 2016-08-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.168 Å) | | Cite: | Structural and biochemical studies of the PDGFRA kinase domain
Biochem.Biophys.Res.Commun., 477, 2016
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5K75
 | | IRAK4 in complex with Compound 1 | | Descriptor: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine | | Authors: | Ferguson, A.D. | | Deposit date: | 2016-05-25 | | Release date: | 2017-12-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
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5KHW
 | | Crystal structure of JAK1 in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Tyrosine-protein kinase JAK1 | | Authors: | Han, S, Caspers, N.L. | | Deposit date: | 2016-06-16 | | Release date: | 2016-11-09 | | Last modified: | 2018-04-18 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Development of a high-throughput crystal structure-determination platform for JAK1 using a novel metal-chelator soaking system.
Acta Crystallogr F Struct Biol Commun, 72, 2016
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5KML
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5KO1
 | | Pseudokinase Domain of MLKL bound to Compound 4. | | Descriptor: | Mixed lineage kinase domain-like protein, [(1~{R})-2-[(4-fluorophenyl)amino]-2-oxidanylidene-1-phenyl-ethyl] 3-azanylpyrazine-2-carboxylate | | Authors: | Marcotte, D.J. | | Deposit date: | 2016-06-29 | | Release date: | 2016-11-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | ATP-Competitive MLKL Binders Have No Functional Impact on Necroptosis.
Plos One, 11, 2016
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5KMN
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5KX8
 | | Irak4-inhibitor co-structure | | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-5-piperazin-1-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Authors: | Fischmann, T.O. | | Deposit date: | 2016-07-20 | | Release date: | 2016-08-17 | | Last modified: | 2016-08-24 | | Method: | X-RAY DIFFRACTION (2.671 Å) | | Cite: | Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5KMK
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5KZ0
 | | Structure of Human Anaplastic Lymphoma Kinase in Complex With 2-[(1R)-1-{[2-amino-5-(1,3-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]oxy}ethyl]-4-fluoro-N,N-dimethylbenzamide | | Descriptor: | 2-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]oxyethyl]-4-fluoranyl-~{N},~{N}-dimethyl-benzamide, ALK tyrosine kinase receptor | | Authors: | McTigue, M, Deng, Y.L, Liu, W, Brooun, A. | | Deposit date: | 2016-07-22 | | Release date: | 2016-08-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]-benzoxadiazacyclotetradecine-3-carbonitrile (PF-06463922), a macrocyclic inhibitor of anaplastic lymphoma kinase (ALK) and c-ros oncogene 1 (ROS1) with preclinical brain exposure and broad-spectrum potency against ALK-resistant mutations.
J. Med. Chem., 57, 2014
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5KMO
 | | TrkA JM-kinase with 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-(2-pyridyl)urea | | Descriptor: | 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-pyridin-2-yl-urea, High affinity nerve growth factor receptor | | Authors: | Su, H.P. | | Deposit date: | 2016-06-27 | | Release date: | 2016-12-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Structural characterization of nonactive site, TrkA-selective kinase inhibitors.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5L3A
 | | Fragment-based discovery of 6-arylindazole JAK inhibitors | | Descriptor: | Tyrosine-protein kinase JAK2, ~{N}-(1~{H}-indazol-4-yl)methanesulfonamide | | Authors: | Soerensen, M.D, Dack, K.N, Greve, D.R, Ritzen, A. | | Deposit date: | 2016-04-06 | | Release date: | 2016-04-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Fragment-Based Discovery of 6-Arylindazole JAK Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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5KMI
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2O8Y
 | | Apo IRAK4 Kinase Domain | | Descriptor: | Interleukin-1 receptor-associated kinase 4 | | Authors: | Boriack-Sjodin, P.A, Mol, C. | | Deposit date: | 2006-12-12 | | Release date: | 2007-12-25 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structures of the apo and inhibited IRAK4 kinase domain
To be Published
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5KMM
 | | TrkA JM-kinase with 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-(1-naphthyl)urea | | Descriptor: | 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-naphthalen-1-yl-urea, High affinity nerve growth factor receptor | | Authors: | Su, H.P. | | Deposit date: | 2016-06-27 | | Release date: | 2016-12-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structural characterization of nonactive site, TrkA-selective kinase inhibitors.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5KNJ
 | | Pseudokinase Domain of MLKL bound to Compound 1. | | Descriptor: | 1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea, Mixed lineage kinase domain-like protein | | Authors: | Marcotte, D.J. | | Deposit date: | 2016-06-28 | | Release date: | 2016-11-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | ATP-Competitive MLKL Binders Have No Functional Impact on Necroptosis.
Plos One, 11, 2016
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