4EWQ
 
 | | Human p38 alpha MAPK in complex with a pyridazine based inhibitor | | Descriptor: | 3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine, 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, ACETATE ION, ... | | Authors: | Grum-Tokars, V, Minasov, G, Roy, S, Schavocky, J, Winsor, J, Watterson, D.M, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2012-04-27 | | Release date: | 2012-06-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Selective and Brain Penetrant p38 alpha MAPK Inhibitor Candidate for Neurologic and Neuropsychiatric Disorders That Attenuates Neuroinflammation and Cognitive Dysfunction.
J.Med.Chem., 62, 2019
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4E6C
 | | p38a-perifosine Complex | | Descriptor: | (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate, Mitogen-activated protein kinase 14 | | Authors: | Livnah, O, Tzarum, N, Eisenberg-Domovich, Y. | | Deposit date: | 2012-03-15 | | Release date: | 2012-10-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Lipid Molecules Induce p38 alpha Activation via a Novel Molecular Switch.
J.Mol.Biol., 424, 2012
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4E8A
 | | The crystal structure of p38a MAP kinase in complex with PIA24 | | Descriptor: | (1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxycyclohexyl (2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen (S)-phosphate, Mitogen-activated protein kinase 14 | | Authors: | Livnah, O, Tzarum, N, Eisenberg-Domovich, Y. | | Deposit date: | 2012-03-20 | | Release date: | 2012-10-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Lipid Molecules Induce p38 alpha Activation via a Novel Molecular Switch.
J.Mol.Biol., 424, 2012
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4EH9
 | | Human p38 MAP kinase in complex with NP-F11 and RL87 | | Descriptor: | (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 | | 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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4H3B
 | | Crystal Structure of JNK3 in Complex with SAB Peptide | | Descriptor: | Mitogen-activated protein kinase 10, SH3 domain-binding protein 5 | | Authors: | Nwachukwu, J.C, Laughlin, J.D, Figuera-Losada, M, Cherry, L, Nettles, K.W, LoGrasso, P.V. | | Deposit date: | 2012-09-13 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structural Mechanisms of Allostery and Autoinhibition in JNK Family Kinases.
Structure, 20, 2012
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4E5A
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4EHV
 | | Human p38 MAP kinase in complex with NP-F10 and RL87 | | Descriptor: | (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 | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-04 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4H36
 | | Crystal Structure of JNK3 in Complex with ATF2 Peptide | | Descriptor: | Cyclic AMP-dependent transcription factor ATF-2, Mitogen-activated protein kinase 10 | | Authors: | Nwachukwu, J.C, Laughlin, J.D, Figuera-Losada, M, Cherry, L, Nettles, K.W, LoGrasso, P.V. | | Deposit date: | 2012-09-13 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural Mechanisms of Allostery and Autoinhibition in JNK Family Kinases.
Structure, 20, 2012
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4H39
 | | Crystal Structure of JNK3 in Complex with JIP1 Peptide | | Descriptor: | C-Jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 10 | | Authors: | Nwachukwu, J.C, Laughlin, J.D, Figuera-Losada, M, Cherry, L, Nettles, K.W, LoGrasso, P.V. | | Deposit date: | 2012-09-13 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.992 Å) | | Cite: | Structural Mechanisms of Allostery and Autoinhibition in JNK Family Kinases.
Structure, 20, 2012
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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: | 2024-05-08 | | 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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5O8V
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5O8U
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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: | 2024-05-08 | | 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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3FI3
 | | Crystal structure of JNK3 with indazole inhibitor, SR-3737 | | Descriptor: | 1,2-ETHANEDIOL, 3-{5-[(2-fluorophenyl)amino]-1H-indazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide, Mitogen-activated protein kinase 10 | | Authors: | Habel, J.E, Duckett, D, LoGrasso, P. | | Deposit date: | 2008-12-10 | | Release date: | 2009-03-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-activity relationships and X-ray structures describing the selectivity of aminopyrazole inhibitors for c-Jun N-terminal kinase 3 (JNK3) over p38.
J.Biol.Chem., 284, 2009
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3FI2
 | | Crystal structure of JNK3 with amino-pyrazole inhibitor, SR-3451 | | Descriptor: | 1,2-ETHANEDIOL, 3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide, Mitogen-activated protein kinase 10 | | Authors: | Habel, J.E. | | Deposit date: | 2008-12-10 | | Release date: | 2009-03-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structure-activity relationships and X-ray structures describing the selectivity of aminopyrazole inhibitors for c-Jun N-terminal kinase 3 (JNK3) over p38.
J.Biol.Chem., 284, 2009
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3FI4
 | | P38 kinase crystal structure in complex with RO4499 | | Descriptor: | (2S)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol, Mitogen-activated protein kinase 14 | | Authors: | Kuglstatter, A, Knapp, M, Dunten, P. | | Deposit date: | 2008-12-10 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity
To be Published
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3FMN
 | | P38 kinase crystal structure in complex with RO2530 | | Descriptor: | 6-(2,4-difluorophenoxy)-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine, Mitogen-activated protein kinase 14 | | Authors: | Kuglstatter, A, Ghate, M. | | Deposit date: | 2008-12-22 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | P38 kinase crystal structure in complex with RO2530
To be Published
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3FMK
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3HEC
 | | P38 in complex with Imatinib | | Descriptor: | 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Namboodiri, H.V, Karpusas, M. | | Deposit date: | 2009-05-08 | | Release date: | 2009-11-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Analysis of imatinib and sorafenib binding to p38alpha compared with c-Abl and b-Raf provides structural insights for understanding the selectivity of inhibitors targeting the DFG-out form of protein kinases.
Biochemistry, 49, 2010
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3GC8
 | | The structure of p38beta C162S in complex with a dihydroquinazolinone | | Descriptor: | 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one, Mitogen-activated protein kinase 11, NICKEL (II) ION, ... | | Authors: | Scapin, G, Patel, S.B. | | Deposit date: | 2009-02-21 | | Release date: | 2009-07-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The three-dimensional structure of MAP kinase p38beta: different features of the ATP-binding site in p38beta compared with p38alpha.
Acta Crystallogr.,Sect.D, 65, 2009
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3G90
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3FV8
 | | JNK3 bound to piperazine amide inhibitor, SR2774. | | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide, Mitogen-activated protein kinase 10 | | Authors: | Habel, J.E. | | Deposit date: | 2009-01-15 | | Release date: | 2009-04-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Synthesis and SAR of piperazine amides as novel c-jun N-terminal kinase (JNK) inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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3HLL
 | | Crystal Structure of Human p38alpha complexed with PH-797804 | | Descriptor: | 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide, HYPOPHOSPHITE, ... | | Authors: | Shieh, H.-S, Williams, J.M, Stegeman, R.A, Kurumbail, R.G. | | Deposit date: | 2009-05-27 | | Release date: | 2009-07-14 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural bioinformatics-based prediction of exceptional selectivity of p38 MAP kinase inhibitor PH-797804.
Biochemistry, 48, 2009
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3HV4
 | | Human p38 MAP Kinase in Complex with RL51 | | Descriptor: | 1-{3-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase 14, ... | | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | | Deposit date: | 2009-06-15 | | Release date: | 2009-11-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Displacement assay for the detection of stabilizers of inactive kinase conformations.
J.Med.Chem., 53, 2010
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3HUB
 | | Human p38 MAP Kinase in Complex with Scios-469 | | Descriptor: | 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Rauh, D. | | Deposit date: | 2009-06-13 | | Release date: | 2010-03-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.25 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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