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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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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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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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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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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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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4DLI
| Human p38 MAP kinase in complex with RL87 | Descriptor: | Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | Authors: | Gruetter, C, Getlik, M, Simard, J.R, Rauh, D. | Deposit date: | 2012-02-06 | Release date: | 2013-01-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Fluorophore labeled kinase detects ligands that bind within the MAPK insert of p38alpha kinase. Plos One, 7, 2012
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4EH3
| Human p38 MAP kinase in complex with NP-F2 and RL87 | Descriptor: | Mitogen-activated protein kinase 14, NARINGENIN, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | Deposit date: | 2012-04-02 | Release date: | 2012-12-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Natural-product-derived fragments for fragment-based ligand discovery. Nat Chem, 5, 2012
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4EH6
| Human p38 MAP kinase in complex with NP-F5 and RL87 | Descriptor: | Mitogen-activated protein kinase 14, N-phenylpyridine-3-carboxamide, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | Deposit date: | 2012-04-02 | Release date: | 2012-12-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Natural-product-derived fragments for fragment-based ligand discovery. Nat Chem, 5, 2012
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4EH7
| Human p38 MAP kinase in complex with NP-F6 and RL87 | Descriptor: | (3-phenoxyphenyl)methanol, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | Deposit date: | 2012-04-02 | Release date: | 2012-12-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Natural-product-derived fragments for fragment-based ligand discovery. Nat Chem, 5, 2012
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4EH5
| Human p38 MAP kinase in complex with NP-F4 and RL87 | Descriptor: | Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine, benzyl pyridine-3-carboxylate | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | Deposit date: | 2012-04-02 | Release date: | 2012-12-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Natural-product-derived fragments for fragment-based ligand discovery. Nat Chem, 5, 2012
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3L8S
| Human p38 MAP Kinase in Complex with CP-547632 | Descriptor: | 3-[(4-bromo-2,6-difluorobenzyl)oxy]-5-{[(4-pyrrolidin-1-ylbutyl)carbamoyl]amino}isothiazole-4-carboxamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Gruetter, C, Simard, J.R, Rauh, D. | Deposit date: | 2010-01-03 | Release date: | 2010-03-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | 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
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3LFC
| Human p38 MAP Kinase in Complex with RL99 | Descriptor: | (4-{5-[({4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}carbamoyl)amino]-3-tert-butyl-1H-pyrazol-1-yl}phenyl)acetic acid, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | Deposit date: | 2010-01-16 | Release date: | 2011-04-20 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha To be Published
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3LOK
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3LFF
| Human p38 MAP Kinase in Complex with RL166 | Descriptor: | (4-{3-tert-butyl-5-[(1,3-thiazol-2-ylcarbamoyl)amino]-1H-pyrazol-1-yl}phenyl)acetic acid, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | Deposit date: | 2010-01-16 | Release date: | 2011-04-20 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha To be Published
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3LFE
| Human p38 MAP Kinase in Complex with RL116 | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-4-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | Deposit date: | 2010-01-16 | Release date: | 2011-04-20 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha To be Published
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3LFA
| Human p38 MAP Kinase in Complex with Dasatinib | Descriptor: | Mitogen-activated protein kinase 14, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, octyl beta-D-glucopyranoside | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | Deposit date: | 2010-01-16 | Release date: | 2011-04-20 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha To be Published
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3LFB
| Human p38 MAP Kinase in Complex with RL98 | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | Deposit date: | 2010-01-16 | Release date: | 2011-04-20 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha To be Published
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3LFD
| Human p38 MAP Kinase in Complex with RL113 | Descriptor: | 1-{4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | Deposit date: | 2010-01-16 | Release date: | 2011-04-20 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha To be Published
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5OMG
| p38alpha in complex with pyrazolobenzothiazine inhibitor COXP4M12 | Descriptor: | 3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Buehrmann, M, Rauh, D. | Deposit date: | 2017-07-31 | Release date: | 2019-03-13 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Co-crystal structure determination and cellular evaluation of 1,4-dihydropyrazolo[4,3-c] [1,2] benzothiazine 5,5-dioxide p38 alpha MAPK inhibitors. Biochem.Biophys.Res.Commun., 511, 2019
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5OMH
| p38alpha in complex with pyrazolobenzothiazine inhibitor COXH11 | Descriptor: | 1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide, Mitogen-activated protein kinase 14 | Authors: | Buehrmann, M, Rauh, D. | Deposit date: | 2017-07-31 | Release date: | 2019-03-13 | Last modified: | 2019-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Co-crystal structure determination and cellular evaluation of 1,4-dihydropyrazolo[4,3-c] [1,2] benzothiazine 5,5-dioxide p38 alpha MAPK inhibitors. Biochem.Biophys.Res.Commun., 511, 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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6IB2
| The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 4a | Descriptor: | 1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-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: | Wolle, P, Hardick, J, Mueller, M.P, Rauh, D. | Deposit date: | 2018-11-28 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Targeting the MKK7-JNK (Mitogen-Activated Protein Kinase Kinase 7-c-Jun N-Terminal Kinase) Pathway with Covalent Inhibitors. J.Med.Chem., 62, 2019
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6IB0
| The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 3a | Descriptor: | 1-[(3~{R})-3-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one, Dual specificity mitogen-activated protein kinase kinase 7, TETRAETHYLENE GLYCOL | Authors: | Wolle, P, Hardick, J, Mueller, M.P, Rauh, D. | Deposit date: | 2018-11-28 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Targeting the MKK7-JNK (Mitogen-Activated Protein Kinase Kinase 7-c-Jun N-Terminal Kinase) Pathway with Covalent Inhibitors. J.Med.Chem., 62, 2019
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