4QQC
 
 | | Crystal Structure of FGF Receptor (FGFR) 4 Kinase Domain in Complex with FIIN-2, an Irreversible Tyrosine Kinase Inhibitor Capable of Overcoming FGFR Kinase Gate-Keeper Mutations | | Descriptor: | Fibroblast growth factor receptor 4, N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide, SULFATE ION | | Authors: | Huang, Z, Mohammadi, M. | | Deposit date: | 2014-06-27 | | Release date: | 2014-10-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Development of covalent inhibitors that can overcome resistance to first-generation FGFR kinase inhibitors.
Proc.Natl.Acad.Sci.USA, 111, 2014
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4R6V
 | | Crystal Structure of FGF Receptor (FGFR) 4 Kinase Harboring the V550L Gate-Keeper Mutation in Complex with FIIN-3, an Irreversible Tyrosine Kinase Inhibitor Capable of Overcoming FGFR kinase Gate-Keeper Mutations | | Descriptor: | Fibroblast growth factor receptor 4, N-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino}methyl)phenyl]propanamide, SULFATE ION | | Authors: | Huang, Z, Mohammadi, M. | | Deposit date: | 2014-08-26 | | Release date: | 2014-10-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.353 Å) | | Cite: | Development of covalent inhibitors that can overcome resistance to first-generation FGFR kinase inhibitors.
Proc.Natl.Acad.Sci.USA, 111, 2014
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4QQJ
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4QQT
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4QRC
 | | Crystal Structure of the Tyrosine Kinase Domain of FGF Receptor 4 in Complex with Ponatinib | | Descriptor: | 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, Fibroblast growth factor receptor 4, SULFATE ION | | Authors: | Huang, Z, Mohammadi, M. | | Deposit date: | 2014-06-30 | | Release date: | 2014-10-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | DFG-out Mode of Inhibition by an Irreversible Type-1 Inhibitor Capable of Overcoming Gate-Keeper Mutations in FGF Receptors.
Acs Chem.Biol., 10, 2015
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4QTB
 | | Structure of human ERK1 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket | | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Chaikuad, A, Keates, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-07 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics.
Nat.Chem.Biol., 10, 2014
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4QTE
 | | Structure of ERK2 in complex with VTX-11e, 4-{2-[(2-CHLORO-4-FLUOROPHENYL)AMINO]-5-METHYLPYRIMIDIN-4-YL}-N-[(1S)-1-(3-CHLOROPHENYL)-2-HYDROXYETHYL]-1H-PYRROLE-2-CARBOXAMIDE | | Descriptor: | 1,2-ETHANEDIOL, 4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide, CHLORIDE ION, ... | | Authors: | Chaikuad, A, Savitsky, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-07 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics.
Nat.Chem.Biol., 10, 2014
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4QTA
 | | Structure of human ERK2 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket | | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, ... | | Authors: | Chaikuad, A, Savitsky, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-07 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics.
Nat.Chem.Biol., 10, 2014
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4ZSE
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4LDJ
 | | Crystal Structure of a GDP-bound G12C Oncogenic Mutant of Human GTPase KRas | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Hunter, J.C, Gurbani, D, Chen, Z, Westover, K.D. | | Deposit date: | 2013-06-24 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | In situ selectivity profiling and crystal structure of SML-8-73-1, an active site inhibitor of oncogenic K-Ras G12C.
Proc.Natl.Acad.Sci.USA, 111, 2014
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4NMM
 | | Crystal Structure of a G12C Oncogenic Variant of Human KRas Bound to a Novel GDP Competitive Covalent Inhibitor | | Descriptor: | 5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine, GTPase KRas, MAGNESIUM ION | | Authors: | Hunter, J.C, Gurbani, D, Lim, S.M, Westover, K.D. | | Deposit date: | 2013-11-15 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | In situ selectivity profiling and crystal structure of SML-8-73-1, an active site inhibitor of oncogenic K-Ras G12C.
Proc.Natl.Acad.Sci.USA, 111, 2014
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4OBE
 | | Crystal Structure of GDP-bound Human KRas | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Hunter, J.C, Gurbani, D, Chen, Z, Westover, K.D. | | Deposit date: | 2014-01-07 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | In situ selectivity profiling and crystal structure of SML-8-73-1, an active site inhibitor of oncogenic K-Ras G12C.
Proc.Natl.Acad.Sci.USA, 111, 2014
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4O91
 | | Crystal Structure of type II inhibitor NG25 bound to TAK1-TAB1 | | Descriptor: | Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera, N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide | | Authors: | Gurbani, D, Hunter, J.C, Tan, L, Westover, K.D. | | Deposit date: | 2013-12-31 | | Release date: | 2014-07-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.393 Å) | | Cite: | Discovery of Type II Inhibitors of TGF beta-Activated Kinase 1 (TAK1) and Mitogen-Activated Protein Kinase Kinase Kinase Kinase 2 (MAP4K2).
J.Med.Chem., 58, 2015
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5MLE
 | | Crystal Structure of Human Dihydropyrimidinease-like 2 (DPYSL2A)/Collapsin Response Mediator Protein (CRMP2 13-516) Mutant Y479E/Y499E | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Dihydropyrimidinase-related protein 2, ... | | Authors: | Sethi, R, Zheng, Y, Talon, R, Velupillai, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ahmed, A.A, von Delft, F. | | Deposit date: | 2016-12-06 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Tuning microtubule dynamics to enhance cancer therapy by modulating FER-mediated CRMP2 phosphorylation.
Nat Commun, 9, 2018
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5MKV
 | | Crystal Structure of Human Dihydropyrimidinease-like 2 (DPYSL2A)/Collapsin Response Mediator Protein (CRMP2) residues 13-516 | | Descriptor: | 1,2-ETHANEDIOL, Dihydropyrimidinase-related protein 2 | | Authors: | Sethi, R, Zheng, Y, Krojer, T, Velupillai, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ahmed, A.A, von Delft, F. | | Deposit date: | 2016-12-05 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Tuning microtubule dynamics to enhance cancer therapy by modulating FER-mediated CRMP2 phosphorylation.
Nat Commun, 9, 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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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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6ATE
 | | SRC kinase bound to covalent inhibitor | | Descriptor: | N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Gurbani, D, Westover, K.D. | | Deposit date: | 2017-08-28 | | Release date: | 2019-02-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.402 Å) | | Cite: | Leveraging Compound Promiscuity to Identify Targetable Cysteines within the Kinome.
Cell Chem Biol, 26, 2019
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6BFN
 | | Crystal structure of human IRAK1 | | Descriptor: | Interleukin-1 receptor-associated kinase 1, N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide | | Authors: | Wang, L, Qiao, Q, Wu, H. | | Deposit date: | 2017-10-26 | | Release date: | 2017-12-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Crystal structure of human IRAK1.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6BN9
 | | Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET70 PROTAC | | Descriptor: | Bromodomain-containing protein 4, DNA damage-binding protein 1,DNA damage-binding protein 1, Protein cereblon, ... | | Authors: | Nowak, R.P, DeAngelo, S.L, Buckley, D, Bradner, J.E, Fischer, E.S. | | Deposit date: | 2017-11-16 | | Release date: | 2018-05-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (4.382 Å) | | Cite: | Plasticity in binding confers selectivity in ligand-induced protein degradation.
Nat. Chem. Biol., 14, 2018
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6BNB
 | | Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET57 PROTAC | | Descriptor: | Bromodomain-containing protein 4, DNA damage-binding protein 1, Protein cereblon, ... | | Authors: | Nowak, R.P, DeAngelo, S.L, Buckley, D, Ishoey, M, He, Z, Zhang, T, Bradner, J.E, Fischer, E.S. | | Deposit date: | 2017-11-16 | | Release date: | 2018-05-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (6.343 Å) | | Cite: | Plasticity in binding confers selectivity in ligand-induced protein degradation.
Nat. Chem. Biol., 14, 2018
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6BN8
 | | Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET55 PROTAC. | | Descriptor: | Bromodomain-containing protein 4, DNA damage-binding protein 1,DNA damage-binding protein 1, Protein cereblon, ... | | Authors: | Nowak, R.P, DeAngelo, S.L, Buckley, D, Bradner, J.E, Fischer, E.S. | | Deposit date: | 2017-11-16 | | Release date: | 2018-06-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.990035 Å) | | Cite: | Plasticity in binding confers selectivity in ligand-induced protein degradation.
Nat. Chem. Biol., 14, 2018
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6BN7
 | | Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET23 PROTAC. | | Descriptor: | Bromodomain-containing protein 4, DNA damage-binding protein 1, Protein cereblon, ... | | Authors: | Nowak, R.P, DeAngelo, S.L, Buckley, D, Bradner, J.E, Fischer, E.S. | | Deposit date: | 2017-11-16 | | Release date: | 2018-05-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.501 Å) | | Cite: | Plasticity in binding confers selectivity in ligand-induced protein degradation.
Nat. Chem. Biol., 14, 2018
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6BOY
 | | Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET6 PROTAC. | | Descriptor: | 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)acetamide, Bromodomain-containing protein 4, DNA damage-binding protein 1, ... | | Authors: | Nowak, R.P, DeAngelo, S.L, Buckley, D, Bradner, J.E, Fischer, E.S. | | Deposit date: | 2017-11-21 | | Release date: | 2018-05-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.33 Å) | | Cite: | Plasticity in binding confers selectivity in ligand-induced protein degradation.
Nat. Chem. Biol., 14, 2018
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6CIS
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG047 | | Descriptor: | 1,2-ETHANEDIOL, 11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-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: | 2018-02-25 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.51 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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