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6CD5
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BU of 6cd5 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD17-26
分子名称: 1,2-ETHANEDIOL, 11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4, ...
著者Xu, X, Blacklow, S.C.
登録日2018-02-08
公開日2019-01-16
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
6CJ2
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BU of 6cj2 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG056
分子名称: 2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4
著者Xu, X, Blacklow, S.C.
登録日2018-02-26
公開日2019-03-06
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
Acs Chem.Biol., 13, 2018
6CJ1
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BU of 6cj1 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG071
分子名称: 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, ...
著者Xu, X, Blacklow, S.C.
登録日2018-02-25
公開日2018-08-29
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
6BN9
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BU of 6bn9 by Molmil
Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET70 PROTAC
分子名称: Bromodomain-containing protein 4, DNA damage-binding protein 1,DNA damage-binding protein 1, Protein cereblon, ...
著者Nowak, R.P, DeAngelo, S.L, Buckley, D, Bradner, J.E, Fischer, E.S.
登録日2017-11-16
公開日2018-05-30
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (4.382 Å)
主引用文献Plasticity in binding confers selectivity in ligand-induced protein degradation.
Nat. Chem. Biol., 14, 2018
6BOY
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BU of 6boy by Molmil
Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET6 PROTAC.
分子名称: 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, ...
著者Nowak, R.P, DeAngelo, S.L, Buckley, D, Bradner, J.E, Fischer, E.S.
登録日2017-11-21
公開日2018-05-30
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.33 Å)
主引用文献Plasticity in binding confers selectivity in ligand-induced protein degradation.
Nat. Chem. Biol., 14, 2018
6D8E
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BU of 6d8e by Molmil
Discovery of a Highly Potent and Broadly Effective EGFR and HER2 Exon 20 Insertion Mutant Inhibitor
分子名称: (4-fluorophenyl)methyl {2-[(1-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl}[3-(propanoylamino)phenyl]carbamate, Epidermal growth factor receptor
著者Park, E, Eck, M.J.
登録日2018-04-26
公開日2018-07-18
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.537 Å)
主引用文献Discovery of a Highly Potent and Broadly Effective Epidermal Growth Factor Receptor and HER2 Exon 20 Insertion Mutant Inhibitor.
Angew. Chem. Int. Ed. Engl., 57, 2018
2HIW
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BU of 2hiw by Molmil
Crystal Structure of Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor
分子名称: 7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BENZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRIMIDIN-1-IUM, Proto-oncogene tyrosine-protein kinase ABL1
著者Lee, C.
登録日2006-06-29
公開日2006-08-22
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献A general strategy for creating
Chem.Biol., 13, 2006
7LTX
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BU of 7ltx by Molmil
EGFR (T790M/V948R) in complex with quinazolinone allosteric inhibitor
分子名称: (2R)-2-{5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3(4H)-yl}-2-phenyl-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ...
著者Beyett, T.S, Eck, M.J.
登録日2021-02-20
公開日2022-02-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Quinazolinones as allosteric fourth-generation EGFR inhibitors for the treatment of NSCLC.
Bioorg.Med.Chem.Lett., 68, 2022
7LG8
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BU of 7lg8 by Molmil
EGFR (T79M/V948R) in complex with naquotinib and an allosteric inhibitor
分子名称: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, 6-ethyl-3-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-pyrazin e-2-carboxamide, Epidermal growth factor receptor
著者Beyett, T.S, Eck, M.J.
登録日2021-01-19
公開日2022-02-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.93 Å)
主引用文献Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors.
Nat Commun, 13, 2022
7MSO
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BU of 7mso by Molmil
Crystal Structure of Polo Box Domain in Complex with Cyclic Peptide Inhibitor
分子名称: Cyclic Peptide Inhibitor ZO1-GLN-SER-TPO-45W-MLL, Serine/threonine-protein kinase PLK1
著者Lim, D.C, Yaffe, M.B.
登録日2021-05-11
公開日2022-03-02
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Novel Macrocyclic Peptidomimetics Targeting the Polo-Box Domain of Polo-Like Kinase 1.
J.Med.Chem., 65, 2022
7NXJ
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BU of 7nxj by Molmil
Crystal structure of human Cdk13/Cyclin K in complex with the inhibitor THZ531
分子名称: Cyclin-K, Cyclin-dependent kinase 13, N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide
著者Anand, K, Greifenberg, A.K, Kaltheuner, I.H, Geyer, M.
登録日2021-03-18
公開日2021-05-12
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma.
Eur.J.Med.Chem., 221, 2021
7NXK
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BU of 7nxk by Molmil
Crystal structure of human Cdk12/Cyclin K in complex with the inhibitor BSJ-01-175
分子名称: (E)-N-[4-[(1R,3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide, Cyclin-K, Cyclin-dependent kinase 12
著者Anand, K, Dust, S, Kaltheuner, I.H, Geyer, M.
登録日2021-03-18
公開日2021-05-12
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma.
Eur.J.Med.Chem., 221, 2021
7LPS
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BU of 7lps by Molmil
Crystal structure of DDB1-CRBN-ALV1 complex bound to Helios (IKZF2 ZF2)
分子名称: 3-[3-[[1-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(oxidanylidene)pyrrol-3-yl]amino]phenyl]-~{N}-(3-chloranyl-4-methyl-phenyl)propanamide, DNA damage-binding protein 1, Protein cereblon, ...
著者Nowak, R.P, Fischer, E.S.
登録日2021-02-12
公開日2021-06-02
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.78 Å)
主引用文献Acute pharmacological degradation of Helios destabilizes regulatory T cells.
Nat.Chem.Biol., 17, 2021
7N8T
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BU of 7n8t by Molmil
Crystal Structure of AMP-bound Human JNK2
分子名称: ADENOSINE MONOPHOSPHATE, HEXAETHYLENE GLYCOL, Mitogen-activated protein kinase 9
著者Li, L, Gurbani, D, Westover, K.D.
登録日2021-06-15
公開日2022-06-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Development of a Covalent Inhibitor of c-Jun N-Terminal Protein Kinase (JNK) 2/3 with Selectivity over JNK1.
J.Med.Chem., 66, 2023
5MLE
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BU of 5mle by Molmil
Crystal Structure of Human Dihydropyrimidinease-like 2 (DPYSL2A)/Collapsin Response Mediator Protein (CRMP2 13-516) Mutant Y479E/Y499E
分子名称: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Dihydropyrimidinase-related protein 2, ...
著者Sethi, R, Zheng, Y, Talon, R, Velupillai, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ahmed, A.A, von Delft, F.
登録日2016-12-06
公開日2017-02-22
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Tuning microtubule dynamics to enhance cancer therapy by modulating FER-mediated CRMP2 phosphorylation.
Nat Commun, 9, 2018
5MKV
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BU of 5mkv by Molmil
Crystal Structure of Human Dihydropyrimidinease-like 2 (DPYSL2A)/Collapsin Response Mediator Protein (CRMP2) residues 13-516
分子名称: 1,2-ETHANEDIOL, Dihydropyrimidinase-related protein 2
著者Sethi, R, Zheng, Y, Krojer, T, Velupillai, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ahmed, A.A, von Delft, F.
登録日2016-12-05
公開日2017-02-22
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Tuning microtubule dynamics to enhance cancer therapy by modulating FER-mediated CRMP2 phosphorylation.
Nat Commun, 9, 2018
4ZSE
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BU of 4zse by Molmil
Crystal structure of EGFR 696-1022 T790M/V948R, crystal form II
分子名称: 1,2-ETHANEDIOL, Epidermal growth factor receptor, MAGNESIUM ION, ...
著者Yan, X.E, Yun, C.H.
登録日2015-05-13
公開日2016-06-15
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Ibrutinib Selectively and Irreversibly Targets EGFR-mutant non-Small Cell Lung Cancer Cells
To Be Published
5ACB
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BU of 5acb by Molmil
Crystal Structure of the Human Cdk12-Cyclink Complex
分子名称: CYCLIN-DEPENDENT KINASE 12, CYCLIN-K, N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide
著者Dixon Clarke, S.E, Elkins, J.M, Pike, A.C.W, Mackenzie, A, Goubin, S, Strain-Damerell, C, Mahajan, P, Tallant, C, Chalk, R, Wiggers, H, Kopec, J, Fitzpatrick, F, Burgess-Brown, N, Carpenter, E.P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.
登録日2015-08-14
公開日2016-06-15
最終更新日2016-10-05
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Covalent Targeting of Remote Cysteine Residues to Develop Cdk12 and Cdk13 Inhibitors.
Nat.Chem.Biol., 12, 2016
2RCS
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BU of 2rcs by Molmil
IMMUNOGLOBULIN 48G7 GERMLINE FAB-AFFINITY MATURATION OF AN ESTEROLYTIC ANTIBODY
分子名称: IMMUNOGLOBULIN 48G7 GERMLINE FAB
著者Wedemayer, G.J, Wang, L.H, Patten, P.A, Schultz, P.G, Stevens, R.C.
登録日1997-05-14
公開日1997-11-12
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural insights into the evolution of an antibody combining site.
Science, 276, 1997
4OBE
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BU of 4obe by Molmil
Crystal Structure of GDP-bound Human KRas
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION
著者Hunter, J.C, Gurbani, D, Chen, Z, Westover, K.D.
登録日2014-01-07
公開日2014-06-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献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
4O91
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BU of 4o91 by Molmil
Crystal Structure of type II inhibitor NG25 bound to TAK1-TAB1
分子名称: 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
著者Gurbani, D, Hunter, J.C, Tan, L, Westover, K.D.
登録日2013-12-31
公開日2014-07-30
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.393 Å)
主引用文献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
4NMM
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BU of 4nmm by Molmil
Crystal Structure of a G12C Oncogenic Variant of Human KRas Bound to a Novel GDP Competitive Covalent Inhibitor
分子名称: 5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine, GTPase KRas, MAGNESIUM ION
著者Hunter, J.C, Gurbani, D, Lim, S.M, Westover, K.D.
登録日2013-11-15
公開日2014-06-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献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
4R5S
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BU of 4r5s by Molmil
Crystal structure of EGFR 696-1022 L858R in complex with FIIN-3
分子名称: Epidermal growth factor receptor, N-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino}methyl)phenyl]propanamide
著者Zhu, S.J, Yun, C.H.
登録日2014-08-22
公開日2014-11-12
最終更新日2022-08-24
実験手法X-RAY DIFFRACTION (3.001 Å)
主引用文献Development of covalent inhibitors that can overcome resistance to first-generation FGFR kinase inhibitors.
Proc.Natl.Acad.Sci.USA, 111, 2014
4QRC
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Crystal Structure of the Tyrosine Kinase Domain of FGF Receptor 4 in Complex with Ponatinib
分子名称: 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
著者Huang, Z, Mohammadi, M.
登録日2014-06-30
公開日2014-10-29
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.901 Å)
主引用文献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
4QTE
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BU of 4qte by Molmil
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
分子名称: 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, ...
著者Chaikuad, A, Savitsky, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2014-07-07
公開日2014-07-23
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics.
Nat.Chem.Biol., 10, 2014

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