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PDB: 175 件
5O8V
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Covalent Inhibitor 4a bound to the Lipid Pocket of p38alpha Mutant S251C
分子名称: Mitogen-activated protein kinase 14, ~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide
著者Buehrmann, M, Rauh, D.
登録日2017-06-14
公開日2017-09-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Covalent Lipid Pocket Ligands Targeting p38 alpha MAPK Mutants.
Angew. Chem. Int. Ed. Engl., 56, 2017
3UVQ
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Human p38 MAP Kinase in Complex with a Dibenzosuberone Derivative
分子名称: Mitogen-activated protein kinase 14, N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophenyl}benzamide, octyl beta-D-glucopyranoside
著者Mayer-Wrangowski, S.C, Richters, A, Gruetter, C, Rauh, D.
登録日2011-11-30
公開日2012-12-05
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Dibenzosuberones as p38 mitogen-activated protein kinase inhibitors with low ATP competitiveness and outstanding whole blood activity.
J.Med.Chem., 56, 2013
3UVP
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Human p38 MAP Kinase in Complex with a Benzamide Substituted Benzosuberone
分子名称: Mitogen-activated protein kinase 14, N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}benzamide, octyl beta-D-glucopyranoside
著者Mayer-Wrangowski, S.C, Richters, A, Gruetter, C, Rauh, D.
登録日2011-11-30
公開日2012-11-07
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Targeting the Hinge Glycine Flip and the Activation Loop: Novel Approach to Potent p38 alpha Inhibitors.
J.Med.Chem., 55, 2012
3QUE
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Human p38 MAP Kinase in Complex with Skepinone-L
分子名称: 2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside
著者Gruetter, C, Mayer-Wrangowski, S, Richters, A, Rauh, D.
登録日2011-02-23
公開日2012-01-18
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Skepinone-L is a selective p38 mitogen-activated protein kinase inhibitor.
Nat.Chem.Biol., 8, 2012
6HHI
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Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 30b
分子名称: RAC-alpha serine/threonine-protein kinase, ~{N}-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide
著者Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D.
登録日2018-08-28
公開日2019-02-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
6HHF
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Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor Borussertib
分子名称: Borussertib, RAC-alpha serine/threonine-protein kinase
著者Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D.
登録日2018-08-28
公開日2019-03-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Preclinical Efficacy of Covalent-Allosteric AKT Inhibitor Borussertib in Combination with Trametinib inKRAS-Mutant Pancreatic and Colorectal Cancer.
Cancer Res., 79, 2019
3PG3
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Human p38 MAP Kinase in Complex with RL182
分子名称: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside
著者Gruetter, C, Simard, J.R, Getlik, M, Rauh, D.
登録日2010-10-29
公開日2011-11-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-based design and synthesis of cell active N-pyrazole, N-thiazole urea inhibitors of the MAP kinase p38alpha
To be Published
6HHJ
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Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 24b
分子名称: RAC-alpha serine/threonine-protein kinase, ~{N}-[1-methyl-2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]propanamide
著者Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D.
登録日2018-08-28
公開日2019-02-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
6HHH
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Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 31
分子名称: RAC-alpha serine/threonine-protein kinase, ~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide
著者Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D.
登録日2018-08-28
公開日2019-02-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
4DLI
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Human p38 MAP kinase in complex with RL87
分子名称: Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine
著者Gruetter, C, Getlik, M, Simard, J.R, Rauh, D.
登録日2012-02-06
公開日2013-01-23
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Fluorophore labeled kinase detects ligands that bind within the MAPK insert of p38alpha kinase.
Plos One, 7, 2012
6HHG
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Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 27
分子名称: RAC-alpha serine/threonine-protein kinase, ~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide
著者Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D.
登録日2018-08-28
公開日2019-02-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
3QUD
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Human p38 MAP Kinase in Complex with 2-amino-phenylamino-benzophenone
分子名称: Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside, {4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone
著者Gruetter, C, Rauh, D.
登録日2011-02-23
公開日2012-04-11
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Resolving the selectivity problem for p38 mitogen activated protein (MAP) Kinase-inhibitors: Development of new highly potent inhibitors of p38 MAP kinase with an outstanding selectivity profile
To be Published
4EH3
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Human p38 MAP kinase in complex with NP-F2 and RL87
分子名称: Mitogen-activated protein kinase 14, NARINGENIN, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine
著者Over, B, Gruetter, C, Waldmann, H, Rauh, D.
登録日2012-04-02
公開日2012-12-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
4EH7
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Human p38 MAP kinase in complex with NP-F6 and RL87
分子名称: (3-phenoxyphenyl)methanol, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine
著者Over, B, Gruetter, C, Waldmann, H, Rauh, D.
登録日2012-04-02
公開日2012-12-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
4EH6
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Human p38 MAP kinase in complex with NP-F5 and RL87
分子名称: Mitogen-activated protein kinase 14, N-phenylpyridine-3-carboxamide, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine
著者Over, B, Gruetter, C, Waldmann, H, Rauh, D.
登録日2012-04-02
公開日2012-12-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
4EH5
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Human p38 MAP kinase in complex with NP-F4 and RL87
分子名称: Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine, benzyl pyridine-3-carboxylate
著者Over, B, Gruetter, C, Waldmann, H, Rauh, D.
登録日2012-04-02
公開日2012-12-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
4EH2
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Human p38 MAP kinase in complex with NP-F1 and RL87
分子名称: 3-phenylquinazolin-4(3H)-one, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine
著者Over, B, Gruetter, C, Waldmann, H, Rauh, D.
登録日2012-04-02
公開日2012-12-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
4EH9
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Human p38 MAP kinase in complex with NP-F11 and RL87
分子名称: (1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine
著者Over, B, Gruetter, C, Waldmann, H, Rauh, D.
登録日2012-04-02
公開日2012-12-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
4EHV
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Human p38 MAP kinase in complex with NP-F10 and RL87
分子名称: (1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine
著者Over, B, Gruetter, C, Waldmann, H, Rauh, D.
登録日2012-04-04
公開日2012-12-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
4EH8
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Human p38 MAP kinase in complex with NP-F7 and RL87
分子名称: Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine, [3-(benzyloxy)phenyl]methanol
著者Over, B, Gruetter, C, Waldmann, H, Rauh, D.
登録日2012-04-02
公開日2012-12-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
4EH4
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Human p38 MAP kinase in complex with NP-F3 and RL87
分子名称: Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine, phenyl(piperidin-1-yl)methanone
著者Over, B, Gruetter, C, Waldmann, H, Rauh, D.
登録日2012-04-02
公開日2012-12-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
4E7W
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Structure of GSK3 from Ustilago maydis
分子名称: Glycogen Synthase Kinase 3
著者Gruetter, C, Rauh, D.
登録日2012-03-19
公開日2012-05-16
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Targeting GSK3 from Ustilago maydis: Type-II Kinase Inhibitors as Potential Antifungals.
Acs Chem.Biol., 7, 2012
3TZ7
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Kinase domain of cSrc in complex with RL103
分子名称: N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(dimethylamino)butanamide, Proto-oncogene tyrosine-protein kinase Src
著者Gruetter, C, Richters, A, Rauh, D.
登録日2011-09-27
公開日2012-10-10
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design
To be Published
3QBN
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Structure of Human Aurora A in Complex with a diaminopyrimidine
分子名称: 5-chloro-N~4~-cyclopropyl-N~2~-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine, Serine/threonine-protein kinase 6
著者Gruetter, C, Simard, J.R, Rauh, D.
登録日2011-01-13
公開日2012-01-18
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献Identification of Ustilago maydis Aurora kinase as a novel antifungal target.
Acs Chem.Biol., 6, 2011
3UVR
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Human p38 MAP Kinase in Complex with KM064
分子名称: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside
著者Richters, A, Mayer-Wrangowski, S.C, Gruetter, C, Rauh, D.
登録日2011-11-30
公開日2012-12-19
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献

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