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1CKP
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BU of 1ckp by Molmil
HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR PURVALANOL B
分子名称: 1,2-ETHANEDIOL, PROTEIN (CYCLIN-DEPENDENT PROTEIN KINASE 2), PURVALANOL B
著者Gray, N.S, Thunnissen, A.M.W.H, Schultz, P.G, Kim, S.H.
登録日1998-07-14
公開日1999-01-13
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Exploiting chemical libraries, structure, and genomics in the search for kinase inhibitors.
Science, 281, 1998
5ONE
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BU of 5one by Molmil
Crystal structure of Aurora-A in complex with FMF-03-145-1 (compound 2)
分子名称: 4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide, Aurora kinase A
著者Chaikuad, A, Ferguson, F.M, Gray, N.S, Knapp, S.
登録日2017-08-03
公開日2017-09-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Characterization of a highly selective inhibitor of the Aurora kinases.
Bioorg. Med. Chem. Lett., 27, 2017
2VGP
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BU of 2vgp by Molmil
Crystal structure of Aurora B kinase in complex with a aminothiazole inhibitor
分子名称: 4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methylbenzamide, INNER CENTROMERE PROTEIN A, SERINE/THREONINE-PROTEIN KINASE 12-A
著者Andersen, C.B, Wan, Y, Chang, J.W, Lee, C, Liu, Y, Sessa, F, Villa, F, Nallan, L, Musacchio, A, Gray, N.S.
登録日2007-11-15
公開日2008-02-26
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of Selective Aminothiazole Aurora Kinase Inhibitors
Acs Chem.Biol., 3, 2008
4B99
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BU of 4b99 by Molmil
Crystal Structure of MAPK7 (ERK5) with inhibitor
分子名称: 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, MITOGEN-ACTIVATED PROTEIN KINASE 7
著者Elkins, J.M, Wang, J, Vollmar, M, Mahajan, P, Savitsky, P, Deng, X, Gray, N.S, Pike, A.C.W, von Delft, F, Bountra, C, Arrowsmith, C, Edwards, A, Knapp, S.
登録日2012-09-03
公開日2012-09-19
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献X-Ray Crystal Structure of Erk5 (Mapk7) in Complex with a Specific Inhibitor.
J.Med.Chem., 56, 2013
5TWL
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BU of 5twl by Molmil
Structure of Maternal Embryonic Leucine Zipper Kinase
分子名称: 9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one, Maternal embryonic leucine zipper kinase
著者Seo, H.-S, Huang, H.-T, Gray, N.S, Dhe-Paganon, S.
登録日2016-11-14
公開日2017-11-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.42 Å)
主引用文献MELK is not necessary for the proliferation of basal-like breast cancer cells.
Elife, 6, 2017
5TWU
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BU of 5twu by Molmil
Structure of Maternal Embryonic Leucine Zipper Kinase
分子名称: Maternal embryonic leucine zipper kinase
著者Li, Q, Seo, H.-S, Huang, H.-T, Gray, N.S, Dhe-Paganon, S, Eck, M.J.
登録日2016-11-14
公開日2017-11-22
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.603 Å)
主引用文献MELK is not necessary for the proliferation of basal-like breast cancer cells.
Elife, 6, 2017
5TX3
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BU of 5tx3 by Molmil
Structure of Maternal Embryonic Leucine Zipper Kinase
分子名称: 7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-2-({3-[(pyrrolidin-1-yl)methyl]phenyl}amino)-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one, Maternal embryonic leucine zipper kinase
著者Li, Q, Seo, H.-S, Huang, H.-T, Gray, N.S, Dhe-Paganon, S, Eck, M.J.
登録日2016-11-15
公開日2017-11-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献MELK is not necessary for the proliferation of basal-like breast cancer cells.
Elife, 6, 2017
3H9F
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BU of 3h9f by Molmil
Crystal Structure of Human Dual Specificity Protein Kinase (TTK) in complex with a pyrimido-diazepin ligand
分子名称: 9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyphenylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin -6(7H)-one, Dual specificity protein kinase TTK, MAGNESIUM ION
著者Filippakopoulos, P, Soundararajan, M, Keates, T, Elkins, J.M, King, O, Fedorov, O, Picaud, S.S, Pike, A.C.W, Yue, W, Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Kwiatkowski, N, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC)
登録日2009-04-30
公開日2009-05-19
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Small-molecule kinase inhibitors provide insight into Mps1 cell cycle function.
Nat.Chem.Biol., 6, 2010
6YG3
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BU of 6yg3 by Molmil
Crystal structure of MKK7 (MAP2K7) covalently bound with CPT1-70-1
分子名称: 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 7, N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide
著者Chaikuad, A, Tan, L, Wang, J, Liang, Y, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-03-27
公開日2020-08-12
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
6YG7
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BU of 6yg7 by Molmil
Crystal structure of MKK7 (MAP2K7) covalently bound with type-II inhibitor SB1-G-23
分子名称: 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 7, ~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{R})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide
著者Chaikuad, A, Tan, L, Wang, J, Liang, Y, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-03-27
公開日2020-08-12
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
6YG6
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BU of 6yg6 by Molmil
Crystal structure of MKK7 (MAP2K7) covalently bound with type-II inhibitor TL10-105
分子名称: 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 7, ~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{S})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide
著者Chaikuad, A, Tan, L, Wang, J, Liang, Y, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-03-27
公開日2020-08-12
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
4E93
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BU of 4e93 by Molmil
Crystal structure of human Feline Sarcoma Viral Oncogene Homologue (v-FES)in complex with TAE684
分子名称: 5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL]PHENYL]-N'-(2-PROPAN-2-YLSULFONYLPHENYL)PYRIMIDINE-2,4-DIAMINE, Tyrosine-protein kinase Fes/Fps
著者Filippakopoulos, P, Salah, E, Miduturu, C.V, Fedorov, O, Cooper, C, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC)
登録日2012-03-20
公開日2012-04-18
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Small-Molecule Inhibitors of the c-Fes Protein-Tyrosine Kinase.
Chem.Biol., 19, 2012
5KYK
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BU of 5kyk by Molmil
Covalent GTP-competitive inhibitors of KRAS G12C: Guanosine bisphosphonate Analogs
分子名称: 5'-O-[(R)-[({2-[(chloroacetyl)amino]ethyl}sulfamoyl)methyl](hydroxy)phosphoryl]guanosine, GTPase KRas
著者Xiong, Y, Lu, J, Hunter, J, Li, L, Scott, D, Manandhar, A, Gondi, S, Westover, K.D, Gray, N.S.
登録日2016-07-21
公開日2017-04-12
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.702 Å)
主引用文献Covalent Guanosine Mimetic Inhibitors of G12C KRAS.
ACS Med Chem Lett, 8, 2017
6Q0W
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BU of 6q0w by Molmil
Structure of DDB1-DDA1-DCAF15 complex bound to Indisulam and RBM39
分子名称: DDB1- and CUL4-associated factor 15, DET1- and DDB1-associated protein 1, DNA damage-binding protein 1, ...
著者Faust, T, Yoon, H, Nowak, R.P, Donovan, K.A, Li, Z, Cai, Q, Eleuteri, N.A, Zhang, T, Gray, N.S, Fischer, E.S.
登録日2019-08-02
公開日2019-11-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structural complementarity facilitates E7820-mediated degradation of RBM39 by DCAF15.
Nat.Chem.Biol., 16, 2020
6Q0R
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BU of 6q0r by Molmil
Structure of DDB1-DDA1-DCAF15 complex bound to E7820 and RBM39
分子名称: 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide, DDB1- and CUL4-associated factor 15, DET1- and DDB1-associated protein 1, ...
著者Faust, T, Yoon, H, Nowak, R.P, Donovan, K.A, Li, Z, Cai, Q, Eleuteri, N.A, Zhang, T, Gray, N.S, Fischer, E.S.
登録日2019-08-02
公開日2019-11-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structural complementarity facilitates E7820-mediated degradation of RBM39 by DCAF15.
Nat.Chem.Biol., 16, 2020
6Q0V
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BU of 6q0v by Molmil
Structure of DDB1-DDA1-DCAF15 complex bound to tasisulam and RBM39
分子名称: DDB1- and CUL4-associated factor 15, DET1- and DDB1-associated protein 1, DNA damage-binding protein 1, ...
著者Faust, T, Yoon, H, Nowak, R.P, Donovan, K.A, Li, Z, Cai, Q, Eleuteri, N.A, Zhang, T, Gray, N.S, Fischer, E.S.
登録日2019-08-02
公開日2019-11-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structural complementarity facilitates E7820-mediated degradation of RBM39 by DCAF15.
Nat.Chem.Biol., 16, 2020
6G54
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BU of 6g54 by Molmil
Crystal structure of ERK2 covalently bound to SM1-71
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, Mitogen-activated protein kinase 1, ...
著者Chaikuad, A, Suman, R, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC)
登録日2018-03-29
公開日2019-02-27
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Leveraging Compound Promiscuity to Identify Targetable Cysteines within the Kinome.
Cell Chem Biol, 26, 2019
6GES
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BU of 6ges by Molmil
Crystal structure of ERK1 covalently bound to SM1-71
分子名称: 1,2-ETHANEDIOL, Mitogen-activated protein kinase 3, N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide, ...
著者Chaikuad, A, Suman, R, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC)
登録日2018-04-27
公開日2019-02-27
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Leveraging Compound Promiscuity to Identify Targetable Cysteines within the Kinome.
Cell Chem Biol, 26, 2019
4Z16
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BU of 4z16 by Molmil
Crystal Structure of the Jak3 Kinase Domain Covalently Bound to N-(3-(((5-chloro-2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)methyl)phenyl)acrylamide
分子名称: N-(3-{[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]methyl}phenyl)prop-2-enamide, Tyrosine-protein kinase JAK3
著者McNally, R, Tan, L, Gray, N.S, Eck, M.J.
登録日2015-03-26
公開日2016-02-10
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Development of Selective Covalent Janus Kinase 3 Inhibitors.
J.Med.Chem., 58, 2015
5WA5
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BU of 5wa5 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD11-50
分子名称: 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
著者Xu, X, Blacklow, S.C.
登録日2017-06-24
公開日2018-07-04
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.172 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
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
4WD5
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BU of 4wd5 by Molmil
Crystal structure of EGFR 696-1022 T790M in complex with QL-X138
分子名称: CHLORIDE ION, Epidermal growth factor receptor, N-{2-methyl-5-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1(2H)-yl]phenyl}propanamide
著者Yun, C.H, Eck, M.J.
登録日2014-09-07
公開日2016-05-04
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Crystal structure of EGFR 696-1022 T790M in complex with QL-X138
To Be Published
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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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
3V6R
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BU of 3v6r by Molmil
Discovery of potent and selective covalent inhibitors of JNK
分子名称: 4-{[4-(dimethylamino)butanoyl]amino}-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide, Mitogen-activated protein kinase 10
著者Park, H, LoGrasso, P.V, Laughlin, J.D.
登録日2011-12-20
公開日2012-02-01
最終更新日2012-07-25
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery of potent and selective covalent inhibitors of JNK.
Chem.Biol., 19, 2012

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