3IKA
 
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3K5V
 | | Structure of Abl kinase in complex with imatinib and GNF-2 | | Descriptor: | 3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, CHLORIDE ION, ... | | Authors: | Cowan-Jacob, S.W, Fendrich, G, Rummel, G, Strauss, A. | | Deposit date: | 2009-10-08 | | Release date: | 2010-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Targeting Bcr-Abl by combining allosteric with ATP-binding-site inhibitors.
Nature, 463, 2010
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6YG5
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6YG0
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6YZ4
 | | Crystal structure of MKK7 (MAP2K7) with ibrutinib bound at allosteric site | | Descriptor: | 1,2-ETHANEDIOL, 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, DIMETHYL SULFOXIDE, ... | | Authors: | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-05-06 | | Release date: | 2020-08-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
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6UX9
 | | Crystal Structure Analysis of PIP4K2A | | Descriptor: | N-[4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}pyridin-3-yl)phenyl]methanesulfonamide, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | | Authors: | Seo, H.-S, Dhe-Paganon, S. | | Deposit date: | 2019-11-07 | | Release date: | 2020-12-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery and Structure-Activity Relationship Study of ( Z )-5-Methylenethiazolidin-4-one Derivatives as Potent and Selective Pan-phosphatidylinositol 5-Phosphate 4-Kinase Inhibitors.
J.Med.Chem., 63, 2020
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6VAJ
 | | Crystal Structure Analysis of human PIN1 | | Descriptor: | 2-chloro-N-(2,2-dimethylpropyl)-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, SULFATE ION, ... | | Authors: | Seo, H.-S, Dhe-Paganon, S. | | Deposit date: | 2019-12-17 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Sulfopin is a covalent inhibitor of Pin1 that blocks Myc-driven tumors in vivo.
Nat.Chem.Biol., 17, 2021
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5WA5
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD11-50 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4 | | Authors: | Xu, X, Blacklow, S.C. | | Deposit date: | 2017-06-24 | | Release date: | 2018-07-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.172 Å) | | Cite: | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
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5XV7
 | | SRPK1 in complex with Alectinib | | Descriptor: | 1,2-ETHANEDIOL, 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile, serine-arginine (SR) protein kinase 1 | | Authors: | Zeng, C, Ngo, J.C.K. | | Deposit date: | 2017-06-26 | | Release date: | 2018-03-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | SRPKIN-1: A Covalent SRPK1/2 Inhibitor that Potently Converts VEGF from Pro-angiogenic to Anti-angiogenic Isoform
Cell Chem Biol, 25, 2018
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5YU9
 | | Crystal structure of EGFR 696-1022 T790M in complex with Ibrutinib | | Descriptor: | 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, CHLORIDE ION, Epidermal growth factor receptor | | Authors: | Yan, X.E, Yun, C.H. | | Deposit date: | 2017-11-21 | | Release date: | 2017-12-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Ibrutinib targets mutant-EGFR kinase with a distinct binding conformation.
Oncotarget, 7, 2016
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5TWY
 | | Structure of Maternal Embryonic Leucine Zipper Kinase | | Descriptor: | 2-(benzyloxy)-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide, Maternal embryonic leucine zipper kinase | | Authors: | Seo, H.-S, Dhe-Paganon, S. | | Deposit date: | 2016-11-15 | | Release date: | 2017-11-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | MELK is not necessary for the proliferation of basal-like breast cancer cells.
Elife, 6, 2017
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5TWZ
 | | Structure of Maternal Embryonic Leucine Zipper Kinase | | Descriptor: | 7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium, Maternal embryonic leucine zipper kinase | | Authors: | Seo, H.-Y, Dhe-Paganon, S. | | Deposit date: | 2016-11-15 | | Release date: | 2017-11-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.631 Å) | | Cite: | MELK is not necessary for the proliferation of basal-like breast cancer cells.
Elife, 6, 2017
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5ZXB
 | | Crystal structure of ACK1 with compound 10d | | Descriptor: | Activated CDC42 kinase 1, N-{3-[7-{[6-(4-acetylpiperazin-1-yl)pyridin-3-yl]amino}-1-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3(2H)-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide | | Authors: | Hong, E.M, Kim, H.L, Sim, T.B. | | Deposit date: | 2018-05-18 | | Release date: | 2018-09-26 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.198 Å) | | Cite: | First SAR Study for Overriding NRAS Mutant Driven Acute Myeloid Leukemia.
J. Med. Chem., 61, 2018
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5V9L
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5V71
 | | KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder | | Descriptor: | 1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Westover, K, Lu, J. | | Deposit date: | 2017-03-17 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.228 Å) | | Cite: | KRAS G12C Drug Development: Discrimination between Switch II Pocket Configurations Using Hydrogen/Deuterium-Exchange Mass Spectrometry.
Structure, 25, 2017
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5V9O
 | | KRAS G12C inhibitor | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Westover, K, Lu, J. | | Deposit date: | 2017-03-23 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Potent and Selective Covalent Quinazoline Inhibitors of KRAS G12C.
Cell Chem Biol, 24, 2017
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5E7R
 | | Crystal structure of TL10-81 bound to TAK1-TAB1 | | Descriptor: | 2-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide, TAK1 kinase - TAB1 chimera fusion protein | | Authors: | Gurbani, D, Hunter, J.C, Tan, L, Chen, Z, Westover, K.D. | | Deposit date: | 2015-10-13 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structure-guided development of covalent TAK1 inhibitors.
Bioorg. Med. Chem., 25, 2017
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8ELC
 | | Human JNK2 bound to covalent inhibitor YL2056 | | Descriptor: | 4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide, Mitogen-activated protein kinase 9 | | Authors: | Li, L, Gurbani, D, Westover, K.D. | | Deposit date: | 2022-09-23 | | Release date: | 2023-06-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.072 Å) | | Cite: | Development of a Covalent Inhibitor of c-Jun N-Terminal Protein Kinase (JNK) 2/3 with Selectivity over JNK1.
J.Med.Chem., 66, 2023
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8EME
 | | EGFR(T790M/V948R) in complex with ZNL-0056 | | Descriptor: | Epidermal growth factor receptor, N-{7-methyl-1-[(3S)-1-(prop-2-enoyl)azepan-3-yl]-1H-benzimidazol-2-yl}-5-(prop-2-enamido)thiophene-3-carboxamide | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2022-09-27 | | Release date: | 2023-10-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.32 Å) | | Cite: | Molecular Bidents with Two Electrophilic Warheads as a New Pharmacological Modality
Acs Cent.Sci., 2024
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5DH3
 | | Crystal structure of MST2 in complex with XMU-MP-1 | | Descriptor: | 4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide, CHLORIDE ION, SULFATE ION, ... | | Authors: | Kong, L.L, Yun, C.H. | | Deposit date: | 2015-08-29 | | Release date: | 2016-08-31 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.468 Å) | | Cite: | Pharmacological targeting of kinases MST1 and MST2 augments tissue repair and regeneration
Sci Transl Med, 8, 2016
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7TEU
 | | Crystal structure of JAK2 JH1 with type II inhibitor YLIU-04-105-1 | | Descriptor: | 3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide, GLYCEROL, Tyrosine-protein kinase JAK2 | | Authors: | Hubbard, S.R. | | Deposit date: | 2022-01-05 | | Release date: | 2023-06-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | New scaffolds for type II JAK2 inhibitors overcome the acquired G993A resistance mutation.
Cell Chem Biol, 30, 2023
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7SZD
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7SZC
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7SZB
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7SZA
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