3OEF
 
 | | Crystal structure of Y323F inactive mutant of p38alpha MAP kinase | | Descriptor: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Livnah, O, Tzarum, N. | | Deposit date: | 2010-08-12 | | Release date: | 2011-01-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Active mutants of the TCR-mediated p38alpha alternative activation site show changes in the phosphorylation lip and DEF site formation.
J.Mol.Biol., 405, 2011
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3OBJ
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3QUE
 | | Human p38 MAP Kinase in Complex with Skepinone-L | | Descriptor: | 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 | | Authors: | Gruetter, C, Mayer-Wrangowski, S, Richters, A, Rauh, D. | | Deposit date: | 2011-02-23 | | Release date: | 2012-01-18 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Skepinone-L is a selective p38 mitogen-activated protein kinase inhibitor.
Nat.Chem.Biol., 8, 2012
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3RIN
 | | p38 kinase crystal structure in complex with small molecule inhibitor | | Descriptor: | Mitogen-activated protein kinase 14, N-cyclopropyl-4-methyl-3-(2'-oxo-1',2'-dihydrospiro[cyclopentane-1,3'-indol]-6'-yl)benzamide | | Authors: | Segarra, V, Eastwood, P, Roca, R, Fisher, M, Lamers, M. | | Deposit date: | 2011-04-14 | | Release date: | 2012-02-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Indolin-2-one p38(alpha) inhibitors I: design, profiling and crystallographic binding mode.
Bioorg.Med.Chem.Lett., 21, 2011
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3PTG
 | | Design and Synthesis of a Novel, Orally Efficacious Tri-substituted Thiophene Based JNK Inhibitor | | Descriptor: | C-Jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 10, N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide | | Authors: | Bowers, S, Truong, A.P, Neitz, J, Neitzel, M, Probst, G.D, Hom, R.K, Konradi, A.W, Sham, H.L, Toth, G, Pan, H, Yao, N, Artis, D.R, Brigham, E.F, Quinn, K.P, Sauer, J, Powell, K, Ruslim, L, Bard, F, Yednock, T.A, Griswold-Prenner, I. | | Deposit date: | 2010-12-02 | | Release date: | 2011-03-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Design and synthesis of a novel, orally active, brain penetrant, tri-substituted thiophene based JNK inhibitor.
Bioorg.Med.Chem.Lett., 21, 2011
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3RTP
 | | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration | | Descriptor: | Mitogen-activated protein kinase 10, N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide | | Authors: | Bowers, S, Truong, A.P, Neitz, R.J, Hom, R.K, Sealy, J.M, Probst, G.D, Quincy, Q, Peterson, B, Chan, W, Galemmo Jr, R.A, Konradi, A.W, Sham, H.L, Pan, H, Lin, M, Yao, N, Artis, D.R, Zhang, H, Chen, L, Dryer, M, Samant, B, Zmolek, W, Wong, K, Lorentzen, C, Goldbach, E, Tonn, G, Quinn, K.P, Sauer, J, Wright, S, Powell, K, Ruslim, L, Ren, Z, Bard, F, Yednock, T.A, Griswold-Prenne, I. | | Deposit date: | 2011-05-03 | | Release date: | 2013-05-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration.
Bioorg.Med.Chem.Lett., 21, 2011
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3QUD
 | | Human p38 MAP Kinase in Complex with 2-amino-phenylamino-benzophenone | | Descriptor: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside, {4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone | | Authors: | Gruetter, C, Rauh, D. | | Deposit date: | 2011-02-23 | | Release date: | 2012-04-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 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
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3P7B
 | | p38 inhibitor-bound | | Descriptor: | 1-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Moffett, K.K, Namboodiri, H. | | Deposit date: | 2010-10-12 | | Release date: | 2011-10-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD).
Bioorg.Med.Chem.Lett., 21, 2011
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3ROC
 | | Crystal structure of human p38 alpha complexed with a pyrimidinone compound | | Descriptor: | 3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6H)-yl}-N-(2-hydroxyethyl)-4-methylbenzamide, 4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | | Authors: | Shieh, H.-S, Xing, L. | | Deposit date: | 2011-04-25 | | Release date: | 2011-06-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Substituted N-aryl-6-pyrimidinones: A new class of potent, selective, and orally active p38 MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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4E6A
 | | p38a-PIA23 complex | | Descriptor: | (2S)-2-methoxy-3-(octadecyloxy)propyl (1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl hydrogen (S)-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 (2.09 Å) | | Cite: | Lipid Molecules Induce p38 alpha Activation via a Novel Molecular Switch.
J.Mol.Biol., 424, 2012
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4E5B
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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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4EH4
 | | Human p38 MAP kinase in complex with NP-F3 and RL87 | | Descriptor: | Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine, phenyl(piperidin-1-yl)methanone | | 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 (2.5 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4EH8
 | | Human p38 MAP kinase in complex with NP-F7 and RL87 | | Descriptor: | Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine, [3-(benzyloxy)phenyl]methanol | | 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 (2.2 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4F9Y
 | | Human P38 alpha MAPK In Complex With a Novel and Selective Small Molecule Inhibitor | | Descriptor: | 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, BETA-MERCAPTOETHANOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Grum-Tokars, V.L, Minasov, G, Anderson, W.F, Watterson, D.M. | | Deposit date: | 2012-05-21 | | Release date: | 2013-06-05 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Development of Novel In Vivo Chemical Probes to Address CNS Protein Kinase Involvement in Synaptic Dysfunction.
Plos One, 8, 2013
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4F9W
 | | Human P38alpha MAPK in Complex with a Novel and Selective Small Molecule Inhibitor | | Descriptor: | 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, ACETATE ION, BETA-MERCAPTOETHANOL, ... | | Authors: | Grum-Tokars, V.L, Minasov, G, Anderson, W.F, Watterson, D.M. | | Deposit date: | 2012-05-21 | | Release date: | 2013-06-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development of Novel In Vivo Chemical Probes to Address CNS Protein Kinase Involvement in Synaptic Dysfunction.
Plos One, 8, 2013
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4FA2
 | | Human P38 alpha Mitogen-Activated Kinase In Complex With SB239063 | | Descriptor: | 1,2-ETHANEDIOL, 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, BETA-MERCAPTOETHANOL, ... | | Authors: | Grum-Tokars, V.L, Minasov, G, Anderson, W.F, Watterson, D.M. | | Deposit date: | 2012-05-21 | | Release date: | 2013-06-05 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development of Novel In Vivo Chemical Probes to Address CNS Protein Kinase Involvement in Synaptic Dysfunction.
Plos One, 8, 2013
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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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4GEO
 | | P38a MAP kinase DEF-pocket penta mutant (M194A, L195A, H228A, I229A, Y258A) | | Descriptor: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Livnah, O, Tzarum, N. | | Deposit date: | 2012-08-02 | | Release date: | 2013-05-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | P38a MAP kinase DEF-pocket penta mutant (M194A, L195A, H228A, I229A, Y258A)
To be Published
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4DLJ
 | | Human p38 MAP kinase in complex with RL163 | | Descriptor: | 2-phenyl-N~4~-(2-phenylethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | | Authors: | Gruetter, C, Termathe, M. | | Deposit date: | 2012-02-06 | | Release date: | 2013-01-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Fluorophore labeled kinase detects ligands that bind within the MAPK insert of p38alpha kinase.
Plos One, 7, 2012
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4GGF
 | | Crystal structure of Mn2+ bound calprotectin | | Descriptor: | CALCIUM ION, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Damo, S.M, Fritz, G. | | Deposit date: | 2012-08-06 | | Release date: | 2013-02-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Molecular basis for manganese sequestration by calprotectin and roles in the innate immune response to invading bacterial pathogens.
Proc.Natl.Acad.Sci.USA, 110, 2013
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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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4EH2
 | | Human p38 MAP kinase in complex with NP-F1 and RL87 | | Descriptor: | 3-phenylquinazolin-4(3H)-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 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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