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3HV3
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BU of 3hv3 by Molmil
Human p38 MAP Kinase in Complex with RL49
分子名称: 1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea, GLYCEROL, Mitogen-activated protein kinase 14, ...
著者Gruetter, C, Simard, J.R, Getlik, M, Rauh, D.
登録日2009-06-15
公開日2009-11-17
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Displacement assay for the detection of stabilizers of inactive kinase conformations.
J.Med.Chem., 53, 2010
3HUC
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BU of 3huc by Molmil
Human p38 MAP Kinase in Complex with RL40
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase 14, N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide, ...
著者Gruetter, C, Simard, J.R, Getlik, M, Rauh, D.
登録日2009-06-13
公開日2010-03-09
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Fluorophore labeling of the glycine-rich loop as a method of identifying inhibitors that bind to active and inactive kinase conformations.
J.Am.Chem.Soc., 132, 2010
3HV7
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BU of 3hv7 by Molmil
Human p38 MAP Kinase in Complex with RL38
分子名称: 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside
著者Gruetter, C, Simard, J.R, Getlik, M, Rauh, D.
登録日2009-06-15
公開日2009-11-17
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Displacement assay for the detection of stabilizers of inactive kinase conformations.
J.Med.Chem., 53, 2010
3PG3
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BU of 3pg3 by Molmil
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
4DLI
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BU of 4dli by Molmil
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
3QUE
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BU of 3que by Molmil
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
3QBN
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BU of 3qbn by Molmil
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
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
3QUD
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BU of 3qud by Molmil
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
4EH6
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BU of 4eh6 by Molmil
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
4EH7
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BU of 4eh7 by Molmil
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
4EH5
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BU of 4eh5 by Molmil
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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BU of 4eh2 by Molmil
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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BU of 4eh9 by Molmil
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
4E7W
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BU of 4e7w by Molmil
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
4EHV
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BU of 4ehv by Molmil
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
4EH4
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BU of 4eh4 by Molmil
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
4EH8
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BU of 4eh8 by Molmil
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
4FIC
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BU of 4fic by Molmil
Kinase domain of cSrc in complex with a hinge region-binding fragment
分子名称: 6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine, Proto-oncogene tyrosine-protein kinase Src
著者Richters, A, Rauh, D.
登録日2012-06-08
公開日2013-04-10
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献De novo design of protein kinase inhibitors by in silico identification of hinge region-binding fragments.
Acs Chem.Biol., 8, 2013
3TZ7
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BU of 3tz7 by Molmil
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
3TZ9
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BU of 3tz9 by Molmil
Kinase domain of cSrc in complex with RL130
分子名称: 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea, 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 (3.1 Å)
主引用文献Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design
To be Published
3TZ8
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BU of 3tz8 by Molmil
Kinase domain of cSrc in complex with RL104
分子名称: N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4-methylpiperazin-1-yl)propanamide, 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 (2.7 Å)
主引用文献Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design
To be Published
3UVP
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BU of 3uvp by Molmil
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
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
2HOS
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BU of 2hos by Molmil
Phage-Selected Homeodomain Bound to Unmodified DNA
分子名称: 3-METHYL-1,3-OXAZOLIDIN-2-ONE, 5'-D(*AP*TP*CP*CP*GP*GP*GP*GP*AP*TP*TP*AP*CP*AP*TP*GP*GP*CP*AP*AP*A)-3', 5'-D(*TP*TP*TP*TP*GP*CP*CP*AP*TP*GP*TP*AP*AP*TP*CP*CP*CP*CP*GP*GP*A)-3', ...
著者Shokat, K.M, Feldman, M.E, Simon, M.D.
登録日2006-07-16
公開日2006-12-12
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure and properties of a re-engineered homeodomain protein-DNA interface.
Acs Chem.Biol., 1, 2006

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