4I94
 
 | | Structure of BSK8 in complex with AMP-PNP | | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Probable serine/threonine-protein kinase At5g41260 | | Authors: | Gruetter, C, Rauh, D. | | Deposit date: | 2012-12-04 | | Release date: | 2013-08-14 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Characterization of the RLCK Family Member BSK8: A Pseudokinase with an Unprecedented Architecture
J.Mol.Biol., 425, 2013
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4I93
 | | Structure of the BSK8 kinase domain (SeMet labeled) | | Descriptor: | Probable serine/threonine-protein kinase At5g41260 | | Authors: | Gruetter, C, Rauh, D. | | Deposit date: | 2012-12-04 | | Release date: | 2013-08-14 | | Last modified: | 2013-11-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Characterization of the RLCK Family Member BSK8: A Pseudokinase with an Unprecedented Architecture
J.Mol.Biol., 425, 2013
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4I92
 | | Structure of the BSK8 kinase domain | | Descriptor: | CHLORIDE ION, Probable serine/threonine-protein kinase At5g41260 | | Authors: | Gruetter, C, Rauh, D. | | Deposit date: | 2012-12-04 | | Release date: | 2013-08-14 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural Characterization of the RLCK Family Member BSK8: A Pseudokinase with an Unprecedented Architecture
J.Mol.Biol., 425, 2013
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4L8M
 | | Human p38 MAP kinase in complex with a Dibenzoxepinone | | Descriptor: | Mitogen-activated protein kinase 14, N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide, octyl beta-D-glucopyranoside | | Authors: | Richters, A, Mayer-Wrangowski, S.C, Gruetter, C, Rauh, D. | | Deposit date: | 2013-06-17 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Metabolically Stable Dibenzo[b,e]oxepin-11(6H)-ones as Highly Selective p38 MAP Kinase Inhibitors: Optimizing Anti-Cytokine Activity in Human Whole Blood.
J.Med.Chem., 56, 2013
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7NH5
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7NH4
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7OK4
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7OK3
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7OVJ
 | | Protein kinase MKK7 in complex with difluoro-phenethyltriazole-substituted pyrazolopyrimidine | | Descriptor: | 1-[(3~{R})-3-[4-azanyl-3-[1-[2,2-bis(fluoranyl)-2-phenyl-ethyl]-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
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7OVI
 | | Protein kinase MKK7 in complex with phenethyltriazole-substituted pyrazolopyrimidine | | Descriptor: | 1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Kleinboelting, S, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
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7OVL
 | | Protein kinase MKK7 in complex with methoxycyclohexyl-substituted indazole | | Descriptor: | 3-(2~{H}-indazol-3-yl)-~{N}-[[1-[(1~{R},2~{R})-2-methoxycyclohexyl]-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
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7OVM
 | | Protein kinase MKK7 in complex with cyclobutyl-substituted indazole | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 7, ~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H}-indazol-3-yl)-5-(propanoylamino)benzamide | | Authors: | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
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7OVK
 | | Protein kinase MKK7 in complex with 5-bromo-2-hydroxyphenyl-substituted pyrazolopyrimidine | | Descriptor: | 1-[(3~{R})-3-[4-azanyl-3-[1-(5-bromanyl-2-oxidanyl-phenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7, GLYCEROL | | Authors: | Kleinboelting, S, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
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7OVN
 | | Protein kinase MKK7 in complex with tolyl-substituted indazole | | Descriptor: | 3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
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6GN1
 | | Crystal Structure of Glycogen synthase kinase-3 beta (GSK3B) in Complex with PIK-75 | | Descriptor: | CHLORIDE ION, Glycogen synthase kinase-3 beta, ~{N}-[(~{E})-(6-bromanylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide | | Authors: | Tesch, R, Becker, C, Mueller, M.P, Sant'Anna, C.M.R, Fraga, C.A.M, Rauh, D. | | Deposit date: | 2018-05-29 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | An Unusual Intramolecular Halogen Bond Guides Conformational Selection.
Angew. Chem. Int. Ed. Engl., 57, 2018
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6HHF
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor Borussertib | | Descriptor: | Borussertib, RAC-alpha serine/threonine-protein kinase | | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | Deposit date: | 2018-08-28 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Preclinical Efficacy of Covalent-Allosteric AKT Inhibitor Borussertib in Combination with Trametinib inKRAS-Mutant Pancreatic and Colorectal Cancer.
Cancer Res., 79, 2019
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6HWV
 | | Crystal structure of p38alpha in complex with a photoswitchable 2-Azoimidazol-based Inhibitor (compound 3) | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Mueller, M.P, Rauh, D. | | Deposit date: | 2018-10-15 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
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6HHG
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 27 | | Descriptor: | 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 | | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | Deposit date: | 2018-08-28 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
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6HHI
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 30b | | Descriptor: | 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 | | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | Deposit date: | 2018-08-28 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
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6HWU
 | | Crystal structure of p38alpha in complex with a photoswitchable 2-Azothiazol-based Inhibitor (compound 2) | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Mueller, M.P, Rauh, D. | | Deposit date: | 2018-10-15 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
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6HVE
 | | Kinase domain of cSrc in complex with compound 9 | | Descriptor: | Proto-oncogene tyrosine-protein kinase Src, ~{N}-[3-(4-methoxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]prop-2-enamide | | Authors: | Keul, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2018-10-10 | | Release date: | 2019-10-23 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S.
Chem Sci, 10, 2019
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6HHH
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 31 | | Descriptor: | 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 | | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | Deposit date: | 2018-08-28 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
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6HHJ
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 24b | | Descriptor: | 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 | | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | Deposit date: | 2018-08-28 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
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6S9W
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6S8A
 | | Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19h | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-07-09 | | Release date: | 2019-10-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S.
Chem Sci, 10, 2019
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