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PDB: 21 件
6E6E
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DGY-06-116, a novel and selective covalent inhibitor of SRC kinase
分子名称: N-(2-chloro-6-methylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4-{[2-(propanoylamino)phenyl]amino}pyrimidine-5-carboxamide, Proto-oncogene tyrosine-protein kinase Src
著者Gurbani, D, Bera, A, Westover, K.
登録日2018-07-24
公開日2019-07-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structure and Characterization of a Covalent Inhibitor of Src Kinase.
Front Mol Biosci, 7, 2020
5J7S
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BU of 5j7s by Molmil
Crystal structure of SM1-71 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-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide
著者Gurbani, D, Westover, K.D.
登録日2016-04-06
公開日2017-02-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.368 Å)
主引用文献Structure-guided development of covalent TAK1 inhibitors.
Bioorg. Med. Chem., 25, 2017
5V5N
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BU of 5v5n by Molmil
Crystal structure of Takinib bound to TAK1
分子名称: Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera, N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide
著者Gurbani, D, Westover, K, Bera, A.K.
登録日2017-03-14
公開日2017-08-30
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.006 Å)
主引用文献Takinib, a Selective TAK1 Inhibitor, Broadens the Therapeutic Efficacy of TNF-alpha Inhibition for Cancer and Autoimmune Disease.
Cell Chem Biol, 24, 2017
5E7R
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BU of 5e7r by Molmil
Crystal structure of TL10-81 bound to TAK1-TAB1
分子名称: 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
著者Gurbani, D, Hunter, J.C, Tan, L, Chen, Z, Westover, K.D.
登録日2015-10-13
公開日2016-09-21
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Structure-guided development of covalent TAK1 inhibitors.
Bioorg. Med. Chem., 25, 2017
6ATE
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BU of 6ate by Molmil
SRC kinase bound to covalent inhibitor
分子名称: N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide, Proto-oncogene tyrosine-protein kinase Src
著者Gurbani, D, Westover, K.D.
登録日2017-08-28
公開日2019-02-27
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.402 Å)
主引用文献Leveraging Compound Promiscuity to Identify Targetable Cysteines within the Kinome.
Cell Chem Biol, 26, 2019
5JK3
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BU of 5jk3 by Molmil
Crystal structure of TL11-128 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, ~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
著者Gurbani, D, Westover, K.D.
登録日2016-04-25
公開日2017-02-15
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.371 Å)
主引用文献Structure-guided development of covalent TAK1 inhibitors.
Bioorg. Med. Chem., 25, 2017
5J8I
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BU of 5j8i by Molmil
Crystal structure of TL11-113 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-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
著者Gurbani, D, Westover, K.D.
登録日2016-04-07
公開日2017-02-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.404 Å)
主引用文献Structure-guided development of covalent TAK1 inhibitors.
Bioorg. Med. Chem., 25, 2017
5JH6
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BU of 5jh6 by Molmil
Crystal structure of TL10-92 bound to TAK1-TAB1
分子名称: 2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl prop-2-enoate, Mitogen-activated protein kinase kinase kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding protein 1
著者Gurbani, D, Westover, K.D.
登録日2016-04-20
公開日2017-02-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.365 Å)
主引用文献Structure-guided development of covalent TAK1 inhibitors.
Bioorg. Med. Chem., 25, 2017
5J9L
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BU of 5j9l by Molmil
Crystal structure of CPT1691 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, N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide
著者Gurbani, D, Westover, K.D.
登録日2016-04-10
公開日2017-02-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.7515 Å)
主引用文献Structure-guided development of covalent TAK1 inhibitors.
Bioorg. Med. Chem., 25, 2017
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
5J41
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BU of 5j41 by Molmil
Glutathione S-transferase bound with hydrolyzed Piperlongumine
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(3,4,5-trimethoxyphenyl)propanoic acid, GLUTATHIONE, ...
著者Harshbarger, W, Gondi, S, Ficarro, S, Hunter, J, Udayakumar, D, Gurbani, D, Marto, J, Westover, K.
登録日2016-03-31
公開日2016-11-30
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.19035351 Å)
主引用文献Structural and Biochemical Analyses Reveal the Mechanism of Glutathione S-Transferase Pi 1 Inhibition by the Anti-cancer Compound Piperlongumine.
J. Biol. Chem., 292, 2017
4WA7
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BU of 4wa7 by Molmil
Crystal Structure of a GDP-bound Q61L Oncogenic Mutant of Human GT- Pase KRas
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION
著者Hunter, J.C, Manandhar, A, Gurbani, D, Chen, Z, Westover, K.D.
登録日2014-08-28
公開日2015-06-10
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.986 Å)
主引用文献Biochemical and Structural Analysis of Common Cancer-Associated KRAS Mutations.
Mol Cancer Res., 13, 2015
8ELC
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BU of 8elc by Molmil
Human JNK2 bound to covalent inhibitor YL2056
分子名称: 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
著者Li, L, Gurbani, D, Westover, K.D.
登録日2022-09-23
公開日2023-06-28
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.072 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
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
4LDJ
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BU of 4ldj by Molmil
Crystal Structure of a GDP-bound G12C Oncogenic Mutant of Human GTPase 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2013-06-24
公開日2014-06-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.15 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
4TQ9
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BU of 4tq9 by Molmil
Crystal Structure of a GDP-bound G12V Oncogenic Mutant of Human GTPase KRas
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION
著者Hunter, J.C, Manandhar, A, Gurbani, D, Chen, Z, Westover, K.D.
登録日2014-06-10
公開日2015-06-10
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.491 Å)
主引用文献Biochemical and Structural Analysis of Common Cancer-Associated KRAS Mutations.
Mol Cancer Res., 13, 2015
4TQA
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BU of 4tqa by Molmil
Crystal Structure of a GDP-bound G13D Oncogenic Mutant of Human GTPase KRas
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION
著者Hunter, J.C, Manandhar, A, Gurbani, D, Chen, Z, Westover, K.D.
登録日2014-06-10
公開日2015-06-10
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Biochemical and Structural Analysis of Common Cancer-Associated KRAS Mutations.
Mol Cancer Res., 13, 2015
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
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
4QL3
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Crystal Structure of a GDP-bound G12R Oncogenic Mutant of Human GTPase KRas
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION
著者Hunter, J.C, Manandhar, A, Gurbani, D, Chen, Z, Westover, K.D.
登録日2014-06-10
公開日2015-06-10
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.041 Å)
主引用文献Biochemical and Structural Analysis of Common Cancer-Associated KRAS Mutations.
Mol Cancer Res., 13, 2015
9BHK
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MerTK in complex with small molecule inhibitor 6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
分子名称: 6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide, CHLORIDE ION, Tyrosine-protein kinase Mer
著者Jakob, C.G, Gurbani, D, Qiu, W.
登録日2024-04-20
公開日2024-10-09
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.106 Å)
主引用文献Discovery of Potent Azetidine-Benzoxazole MerTK Inhibitors with In Vivo Target Engagement.
J.Med.Chem., 67, 2024

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