9C1R
 
 | | Crystal structure of mutant cMET D1228N kinase domain in complex with inhibitor compound 13 | | Descriptor: | GLYCEROL, Hepatocyte growth factor receptor, N-(2,5-difluoro-4-{[(1s,3S)-3-(1-methyl-1H-pyrazol-3-yl)cyclobutyl][(8R)-pyrazolo[1,5-a]pyrazin-4-yl]amino}phenyl)-2-(5-fluoropyridin-2-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide | | Authors: | Simpson, H, Wu, W.-I, Mou, T.-C. | | Deposit date: | 2024-05-29 | | Release date: | 2024-08-21 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Discovery of Pyrazolopyrazines as Selective, Potent, and Mutant-Active MET Inhibitors with Intracranial Efficacy.
J.Med.Chem., 67, 2024
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4YV8
 | | Crystal structure of cathepsin K bound to the covalent inhibitor lichostatinal | | Descriptor: | Cathepsin K, Lichostatinal, SULFATE ION | | Authors: | Aguda, A.H, Nguyen, N.T, Bromme, D, Brayer, G.D. | | Deposit date: | 2015-03-19 | | Release date: | 2016-05-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Affinity Crystallography: A New Approach to Extracting High-Affinity Enzyme Inhibitors from Natural Extracts.
J.Nat.Prod., 79, 2016
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4YVA
 | | Cathepsin K co-crystallized with actinomycetes extract | | Descriptor: | Cathepsin K, SULFATE ION | | Authors: | Aguda, A.H, Nguyen, N.T, Bromme, D, Brayer, G.D. | | Deposit date: | 2015-03-19 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Affinity Crystallography: A New Approach to Extracting High-Affinity Enzyme Inhibitors from Natural Extracts.
J.Nat.Prod., 79, 2016
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6N2K
 | | Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C | | Descriptor: | 1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Vigers, G.P. | | Deposit date: | 2018-11-13 | | Release date: | 2018-12-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity.
ACS Med Chem Lett, 9, 2018
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6N2J
 | | Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C | | Descriptor: | 1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Vigers, G.P. | | Deposit date: | 2018-11-13 | | Release date: | 2018-12-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity.
ACS Med Chem Lett, 9, 2018
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8C17
 | | Crystal structure of TEAD4 in complex with peptide 1 | | Descriptor: | GLYCEROL, MYRISTIC ACID, Stapled peptide, ... | | Authors: | Scheufler, C, Kallen, J. | | Deposit date: | 2022-12-20 | | Release date: | 2023-03-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Biochemical and Structural Characterization of a Peptidic Inhibitor of the YAP:TEAD Interaction That Binds to the alpha-Helix Pocket on TEAD.
Acs Chem.Biol., 18, 2023
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6HIL
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6HIK
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6IWB
 | | Crystal structure of a computationally designed protein (LD3) in complex with BCL-2 | | Descriptor: | Apolipoprotein E, Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2, SULFATE ION | | Authors: | Kim, S, Kwak, M.J, Oh, B.-H, Correia, B.E, Gainza, P. | | Deposit date: | 2018-12-05 | | Release date: | 2019-12-11 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A computationally designed chimeric antigen receptor provides a small-molecule safety switch for T-cell therapy.
Nat.Biotechnol., 38, 2020
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6G3C
 | | Crystal Structure of JAK2-V617F pseudokinase domain in complex with Compound 2 | | Descriptor: | 1,2-ETHANEDIOL, 2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one, Tyrosine-protein kinase | | Authors: | Dekker, C, Hinniger, A. | | Deposit date: | 2018-03-24 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
Acs Chem.Biol., 14, 2019
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3SD5
 | | Crystal Structure of PI3K gamma with 5-(2,4-dimorpholinopyrimidin-6-yl)-4-(trifluoromethyl)pyridin-2-amine | | Descriptor: | 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Knapp, M.S, Elling, R.A. | | Deposit date: | 2011-06-08 | | Release date: | 2012-01-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Identification and Characterization of NVP-BKM120, an Orally Available Pan-Class I PI3-Kinase Inhibitor.
Mol.Cancer Ther., 11, 2012
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5WIN
 | | JAK2 Pseudokinase in complex with JNJ7706621 | | Descriptor: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Tyrosine-protein kinase JAK2 | | Authors: | Li, Q, Eck, M.J, Li, K, Park, E. | | Deposit date: | 2017-07-19 | | Release date: | 2018-08-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
ACS Chem. Biol., 14, 2019
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5WIK
 | | JAK2 Pseudokinase in complex with BI-D1870 | | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one, Tyrosine-protein kinase JAK2 | | Authors: | Li, Q, Eck, M.J, Li, K, Park, E. | | Deposit date: | 2017-07-19 | | Release date: | 2018-08-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
ACS Chem. Biol., 14, 2019
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5WIM
 | | JAK2 Pseudokinase in complex with AT9283 | | Descriptor: | 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, Tyrosine-protein kinase JAK2 | | Authors: | Li, Q, Eck, M.J, Li, K, Park, E. | | Deposit date: | 2017-07-19 | | Release date: | 2018-08-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
ACS Chem. Biol., 14, 2019
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5WIJ
 | | JAK2 Pseudokinase in complex with NU6140 | | Descriptor: | 4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide, Tyrosine-protein kinase JAK2 | | Authors: | Li, Q, Eck, M.J, Li, K, Park, E. | | Deposit date: | 2017-07-19 | | Release date: | 2018-08-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
ACS Chem. Biol., 14, 2019
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5WIL
 | | JAK2 Pseudokinase in complex with AZD7762 | | Descriptor: | 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide, Tyrosine-protein kinase JAK2 | | Authors: | Li, Q, Eck, M.J, Li, K, Park, E. | | Deposit date: | 2017-07-19 | | Release date: | 2018-08-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
ACS Chem. Biol., 14, 2019
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1TBR
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1TBQ
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3KRR
 | | Crystal Structure of JAK2 complexed with a potent quinoxaline ATP site inhibitor | | Descriptor: | 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline, Tyrosine-protein kinase JAK2 | | Authors: | Tavares, G.A, Gerspacher, M, Kroemer, M, Scheufler, C. | | Deposit date: | 2009-11-19 | | Release date: | 2010-07-21 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Potent and Selective Inhibition of Polycythemia by the Quinoxaline JAK2 Inhibitor NVP-BSK805
Mol.Cancer Ther., 9, 2010
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6D2I
 | | JAK2 Pseudokinase V617F in complex with AT9283 | | Descriptor: | 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, Tyrosine-protein kinase | | Authors: | Li, Q, Li, K, Eck, M.J. | | Deposit date: | 2018-04-13 | | Release date: | 2019-03-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.192 Å) | | Cite: | Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
ACS Chem. Biol., 14, 2019
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6J6L
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