2JBO
| Protein kinase MK2 in complex with an inhibitor (crystal form-1, soaking) | Descriptor: | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP KINASE-ACTIVATED PROTEIN KINASE 2, PHOSPHATE ION | Authors: | Hillig, R.C, Eberspaecher, U, Monteclaro, F, Huber, M, Nguyen, D, Mengel, A, Muller-Tiemann, B, Egner, U. | Deposit date: | 2006-12-09 | Release date: | 2007-03-20 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural Basis for a High Affinity Inhibitor Bound to Protein Kinase Mk2. J.Mol.Biol., 369, 2007
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2JBP
| Protein kinase MK2 in complex with an inhibitor (crystal form-2, co- crystallization) | Descriptor: | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP KINASE-ACTIVATED PROTEIN KINASE 2 | Authors: | Hillig, R.C, Eberspaecher, U, Monteclaro, F, Huber, M, Nguyen, D, Mengel, A, Muller-Tiemann, B, Egner, U. | Deposit date: | 2006-12-09 | Release date: | 2007-03-20 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.31 Å) | Cite: | Structural basis for a high affinity inhibitor bound to protein kinase MK2. J. Mol. Biol., 369, 2007
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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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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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6HWT
| Crystal structure of p38alpha in complex with a reduced photoswitchable 2-Azothiazol-based Inhibitor (compound 31) | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-(2-phenylhydrazinyl)-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 (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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7BE4
| Crystal structure of MAP kinase p38 alpha in complex with inhibitor SR159 | Descriptor: | 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Joerger, A.C, Schroeder, M, Roehm, S, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-22 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe. J.Med.Chem., 64, 2021
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7BE5
| Crystal structure of MAP kinase p38 alpha in complex with inhibitor SR276 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Joerger, A.C, Schroeder, M, Roehm, S, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-22 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8000524 Å) | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe. J.Med.Chem., 64, 2021
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3R30
| MK2 kinase bound to Compound 2 | Descriptor: | 1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid, MAP kinase-activated protein kinase 2 | Authors: | Oubrie, A, Fisher, M. | Deposit date: | 2011-03-15 | Release date: | 2011-05-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structure-based lead identification of ATP-competitive MK2 inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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3R2B
| MK2 kinase bound to Compound 5b | Descriptor: | 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one, MAP kinase-activated protein kinase 2 | Authors: | Oubrie, A, van Zeeland, M, Versteegh, J. | Deposit date: | 2011-03-14 | Release date: | 2011-05-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure-based lead identification of ATP-competitive MK2 inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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3R2Y
| MK2 kinase bound to Compound 1 | Descriptor: | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MALONATE ION, MAP kinase-activated protein kinase 2 | Authors: | Oubrie, A, Leonard, P. | Deposit date: | 2011-03-15 | Release date: | 2011-05-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure-based lead identification of ATP-competitive MK2 inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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3SHE
| Novel ATP-competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series | Descriptor: | MAP kinase-activated protein kinase 3, N-{4-[(3S)-4'-oxo-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridin]-2'-yl]pyridin-2-yl}-3-(trifluoromethyl)benzamide | Authors: | Oubrie, A, Kazemier, B. | Deposit date: | 2011-06-16 | Release date: | 2011-12-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Novel ATP competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series. Bioorg.Med.Chem.Lett., 22, 2012
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3R1N
| MK3 kinase bound to Compound 5b | Descriptor: | 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one, MAP kinase-activated protein kinase 3 | Authors: | Oubrie, A, Kazemier, B. | Deposit date: | 2011-03-11 | Release date: | 2011-05-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structure-based lead identification of ATP-competitive MK2 inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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6X6C
| Cryo-EM structure of NLRP1-DPP9-VbP complex | Descriptor: | Dipeptidyl peptidase 9, NACHT, LRR and PYD domains-containing protein 1, ... | Authors: | Hollingsworth, L.R, Sharif, H, Griswold, A.R, Fontana, P, Mintseris, J, Dagbay, K.B, Paulo, J.A, Gygi, S.P, Bachovchin, D.A, Wu, H. | Deposit date: | 2020-05-27 | Release date: | 2021-03-10 | Last modified: | 2021-05-12 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | DPP9 sequesters the C terminus of NLRP1 to repress inflammasome activation. Nature, 592, 2021
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6X6A
| Cryo-EM structure of NLRP1-DPP9 complex | Descriptor: | Dipeptidyl peptidase 9, NACHT, LRR and PYD domains-containing protein 1 | Authors: | Hollingsworth, L.R, Sharif, H, Griswold, A.R, Fontana, P, Mintseris, J, Dagbay, K.B, Paulo, J.A, Gygi, S.P, Bachovchin, D.A, Wu, H. | Deposit date: | 2020-05-27 | Release date: | 2021-03-10 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | DPP9 sequesters the C terminus of NLRP1 to repress inflammasome activation. Nature, 592, 2021
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7UP7
| Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound with literature RSK2 inhibitor indazole cyanoacrylamide compound 26 (soak) | Descriptor: | (2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide, Ribosomal protein S6 kinase alpha-5 | Authors: | Yano, J.K, Abendroth, J, Hall, A. | Deposit date: | 2022-04-14 | Release date: | 2022-07-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1. Acs Med.Chem.Lett., 13, 2022
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7UP6
| Crystal structure of C-terminal domain of MSK1 in complex with in covalently bound literature RSK2 inhibitor pyrrolopyrimidine cyanoacrylamide compound 25 (co-crystal) | Descriptor: | (E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form, OXAMIC ACID, Ribosomal protein S6 kinase alpha-5 | Authors: | Yano, J.K, Abendroth, J, Hall, A. | Deposit date: | 2022-04-14 | Release date: | 2022-08-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1. Acs Med.Chem.Lett., 13, 2022
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7UP4
| Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 20 (co-crystal) | Descriptor: | (5M)-5-(2,5-dichloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine, Ribosomal protein S6 kinase alpha-5 | Authors: | Yano, J.K, Abendroth, J, Hall, A. | Deposit date: | 2022-04-14 | Release date: | 2022-07-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1. Acs Med.Chem.Lett., 13, 2022
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7UP8
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7UP5
| Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 23 (co-crystal) | Descriptor: | (2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile, IODIDE ION, Ribosomal protein S6 kinase alpha-5 | Authors: | Yano, J.K, Edwards, T.E, Hall, A. | Deposit date: | 2022-04-14 | Release date: | 2022-07-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1. Acs Med.Chem.Lett., 13, 2022
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3GOK
| Binding site mapping of protein ligands | Descriptor: | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 2 | Authors: | Scheich, C. | Deposit date: | 2009-03-19 | Release date: | 2010-03-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Binding site mapping of protein ligands To be published
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3FPM
| Crystal Structure of a Squarate Inhibitor bound to MAPKAP Kinase-2 | Descriptor: | 3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione, MAP kinase-activated protein kinase 2 | Authors: | Parris, K.D. | Deposit date: | 2009-01-05 | Release date: | 2009-04-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Identification and SAR of squarate inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2) Bioorg.Med.Chem., 17, 2009
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3FHR
| High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3 (MK3)-inhibitor complex | Descriptor: | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 3 | Authors: | Cheng, R.K.Y, Barker, J, Palan, S, Felicetti, B, Whittaker, M, Hesterkamp, T. | Deposit date: | 2008-12-10 | Release date: | 2009-12-15 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | High-resolution crystal structure of human Mapkap kinase 3 in complex with a high affinity ligand Protein Sci., 19, 2010
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3FYK
| Crystal structure of a benzthiophene lead bound to MAPKAP Kinase-2 (MK-2) | Descriptor: | (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one, MAP kinase-activated protein kinase 2 | Authors: | Kurumbail, R.G, Caspers, N. | Deposit date: | 2009-01-22 | Release date: | 2009-04-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency. Bioorg.Med.Chem.Lett., 19, 2009
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3KA0
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3KC3
| MK2 complexed to inhibitor N4-(7-(benzofuran-2-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine | Descriptor: | MAP kinase-activated protein kinase 2, N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine | Authors: | Argiriadi, M.A, Talanian, R.V, Borhani, D.W. | Deposit date: | 2009-10-20 | Release date: | 2010-01-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | 2,4-Diaminopyrimidine MK2 inhibitors. Part I: Observation of an unexpected inhibitor binding mode. Bioorg.Med.Chem.Lett., 20, 2010
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