3V6S
 
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8G46
 | | Cryo-EM structure of DDB1deltaB-DDA1-DCAF16-BRD4(BD2)-MMH2 | | Descriptor: | Bromodomain-containing protein 4, DDB1- and CUL4-associated factor 16, DET1- and DDB1-associated protein 1, ... | | Authors: | Ma, M.W, Hunkeler, M, Jin, C.Y, Fischer, E.S. | | Deposit date: | 2023-02-08 | | Release date: | 2023-03-08 | | Method: | ELECTRON MICROSCOPY (2.2 Å) | | Cite: | Template-assisted covalent modification of DCAF16 underlies activity of BRD4 molecular glue degraders.
Biorxiv, 2023
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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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6P38
 | | Crystal Structure Analysis of TAF1 Bromodomain | | Descriptor: | 4-{[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-N-(1-methylpiperidin-4-yl)-3-[(propan-2-yl)oxy]benzamide, Transcription initiation factor TFIID subunit 1 | | Authors: | Seo, H.-S, Dhe-Paganon, S. | | Deposit date: | 2019-05-23 | | Release date: | 2020-05-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Dual Inhibition of TAF1 and BET Bromodomains from the BI-2536 Kinase Inhibitor Scaffold.
Acs Med.Chem.Lett., 10, 2019
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6P1L
 | | Crystal structure of EGFR in complex with EAI045 | | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | | Authors: | Heppner, D.E, Eck, M.J. | | Deposit date: | 2019-05-20 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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6P1D
 | | Crystal structure of EGFR with mutant-selective dihydrodibenzodiazepinone allosteric inhibitor | | Descriptor: | 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, Epidermal growth factor receptor, MAGNESIUM ION, ... | | Authors: | Heppner, D.E, Eck, M.J. | | Deposit date: | 2019-05-19 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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6CTA
 | | Structure of the human cGAS-DNA complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cyclic GMP-AMP synthase, DNA (5'-D(*AP*AP*AP*TP*TP*GP*CP*CP*GP*AP*AP*GP*AP*CP*GP*A)-3'), ... | | Authors: | Zhou, W, Whiteley, A.T, de Oliveira Mann, C.C, Morehouse, B.R, Mekalanos, J.J, Kranzusch, P.J. | | Deposit date: | 2018-03-22 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.779 Å) | | Cite: | Structure of the Human cGAS-DNA Complex Reveals Enhanced Control of Immune Surveillance.
Cell, 174, 2018
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6CJ1
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG071 | | Descriptor: | 1,2-ETHANEDIOL, 11-[(2R)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, 11-[(2S)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, ... | | Authors: | Xu, X, Blacklow, S.C. | | Deposit date: | 2018-02-25 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.53 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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6CT9
 | | Structure of the human cGAS-DNA complex | | Descriptor: | Cyclic GMP-AMP synthase, DNA (5'-D(*AP*AP*AP*TP*TP*GP*CP*CP*GP*AP*AP*GP*AP*CP*GP*A)-3'), DNA (5'-D(P*CP*GP*TP*CP*TP*TP*CP*GP*GP*CP*AP*AP*T)-3'), ... | | Authors: | Zhou, W, Whiteley, A.T, de Oliveira Mann, C.C, Morehouse, B.R, Mekalanos, J.J, Kranzusch, P.J. | | Deposit date: | 2018-03-22 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Structure of the Human cGAS-DNA Complex Reveals Enhanced Control of Immune Surveillance.
Cell, 174, 2018
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2RCS
 | | IMMUNOGLOBULIN 48G7 GERMLINE FAB-AFFINITY MATURATION OF AN ESTEROLYTIC ANTIBODY | | Descriptor: | IMMUNOGLOBULIN 48G7 GERMLINE FAB | | Authors: | Wedemayer, G.J, Wang, L.H, Patten, P.A, Schultz, P.G, Stevens, R.C. | | Deposit date: | 1997-05-14 | | Release date: | 1997-11-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural insights into the evolution of an antibody combining site.
Science, 276, 1997
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3CEK
 | | Crystal structure of human dual specificity protein kinase (TTK) | | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, Dual specificity protein kinase TTK | | Authors: | Filippakopoulos, P, Soundararajan, M, Keates, T, Elkins, J.M, King, O, Fedorov, O, Picaud, S.S, Pike, A.C.W, Roos, A, Pilka, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-02-29 | | Release date: | 2008-03-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Small-molecule kinase inhibitors provide insight into Mps1 cell cycle function.
Nat.Chem.Biol., 6, 2010
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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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3DQW
 | | c-Src kinase domain Thr338Ile mutant in complex with ATPgS | | Descriptor: | MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Azam, M, Seeliger, M.A, Gray, N, Kuriyan, J, Daley, G.Q. | | Deposit date: | 2008-07-09 | | Release date: | 2008-09-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.017 Å) | | Cite: | Activation of tyrosine kinases by mutation of the gatekeeper threonine.
Nat.Struct.Mol.Biol., 15, 2008
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3DQX
 | | chicken c-Src kinase domain in complex with ATPgS | | Descriptor: | ADENOSINE MONOPHOSPHATE, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Azam, M, Seeliger, M.A, Gray, N, Kuriyan, J, Daley, G.Q. | | Deposit date: | 2008-07-09 | | Release date: | 2008-09-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Activation of tyrosine kinases by mutation of the gatekeeper threonine.
Nat.Struct.Mol.Biol., 15, 2008
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6OSP
 | | Crystal Structure Analysis of PIP4K2A | | Descriptor: | 4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}-N-(3-{[6-(1H-indol-3-yl)pyrimidin-4-yl]amino}phenyl)benzamide, GLYCEROL, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | | Authors: | Seo, H.-S, Dhe-Paganon, S. | | Deposit date: | 2019-05-01 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Targeting the PI5P4K Lipid Kinase Family in Cancer Using Covalent Inhibitors.
Cell Chem Biol, 27, 2020
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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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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: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (3.32 Å) | | Cite: | Molecular Bidents with Two Electrophilic Warheads as a New Pharmacological Modality.
Acs Cent.Sci., 10, 2024
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6XL4
 | | EGFR(T790M/V948R) in complex with AZD9291 and DDC4002 | | Descriptor: | 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, Epidermal growth factor receptor, MAGNESIUM ION, ... | | Authors: | Heppner, D.E, Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-06-28 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors.
Nat Commun, 13, 2022
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6YG1
 | | Crystal structure of MKK7 (MAP2K7) in an active state, allosterically triggered by the N-terminal helix | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 7, SODIUM ION | | Authors: | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC), Scottish Structural Proteomics Facility (SSPF) | | Deposit date: | 2020-03-27 | | Release date: | 2020-08-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.22 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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8TL6
 | | Cryo-EM structure of DDB1deltaB-DDA1-DCAF5 | | Descriptor: | DDB1- and CUL4-associated factor 5, DET1- and DDB1-associated protein 1, DNA damage-binding protein 1 | | Authors: | Yue, H, Hunkeler, M, Roy Burman, S.S, Fischer, E.S. | | Deposit date: | 2023-07-26 | | Release date: | 2024-04-03 | | Last modified: | 2024-04-17 | | Method: | ELECTRON MICROSCOPY (2.63 Å) | | Cite: | Targeting DCAF5 suppresses SMARCB1-mutant cancer by stabilizing SWI/SNF.
Nature, 628, 2024
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