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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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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4E5A
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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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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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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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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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3UEI
 | | Crystal structure of human Survivin E65A mutant | | Descriptor: | Baculoviral IAP repeat-containing protein 5, ZINC ION | | Authors: | Niedzialkowska, E, Porebski, P.J, Wang, F, Higgins, J.M, Stukenberg, P.T, Minor, W. | | Deposit date: | 2011-10-30 | | Release date: | 2012-03-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Molecular basis for phosphospecific recognition of histone H3 tails by Survivin paralogues at inner centromeres.
Mol Biol Cell, 23, 2012
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3UEF
 | | Crystal structure of human Survivin bound to histone H3 (C2 space group). | | Descriptor: | 1,2-ETHANEDIOL, Baculoviral IAP repeat-containing protein 5, N-terminal fragment of histone H3, ... | | Authors: | Niedzialkowska, E, Porebski, P.J, Wang, F, Higgins, J.M, Stukenberg, P.T, Minor, W. | | Deposit date: | 2011-10-30 | | Release date: | 2012-03-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Molecular basis for phosphospecific recognition of histone H3 tails by Survivin paralogues at inner centromeres.
Mol.Biol.Cell, 23, 2012
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5HVN
 | | 3.0 Angstrom Crystal Structure of 3-dehydroquinate Synthase (AroB) from Francisella tularensis in Complex with NAD. | | Descriptor: | 3-dehydroquinate synthase, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Minasov, G, Light, S.H, Shuvalova, L, Dubrovska, I, Winsor, J, Zhou, M, Grimshaw, S, Kwon, K, Joachimiak, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-01-28 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | 3.0 Angstrom Crystal Structure of 3-dehydroquinate Synthase (AroB) from Francisella tularensis in Complex with NAD.
To Be Published
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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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5I82
 | | First Crystal Structure of E.coli Based Recombinant Diphtheria Toxin Mutant CRM197 | | Descriptor: | Diphtheria toxin, GLYCEROL, SULFATE ION | | Authors: | Minasov, G, Shuvalova, L, Mishra, R.P.N, Goel, A, Dubrovska, I, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-02-18 | | Release date: | 2016-03-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural and immunological characterization of E. coli derived recombinant CRM 197 protein used as carrier in conjugate vaccines.
Biosci.Rep., 38, 2018
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3V09
 | | Crystal structure of Rabbit Serum Albumin | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Majorek, K.A, Porebski, P.J, Chruszcz, M, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2011-12-07 | | Release date: | 2012-01-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Structural and immunologic characterization of bovine, horse, and rabbit serum albumins.
Mol.Immunol., 52, 2012
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3UED
 | | Crystal structure of human Survivin bound to histone H3 phosphorylated on threonine-3 (C2 space group). | | Descriptor: | Baculoviral IAP repeat-containing protein 5, N-terminal fragment of histone H3, ZINC ION | | Authors: | Niedzialkowska, E, Porebski, P.J, Wang, F, Higgins, J.M, Stukenberg, P.T, Minor, W. | | Deposit date: | 2011-10-30 | | Release date: | 2012-03-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Molecular basis for phosphospecific recognition of histone H3 tails by Survivin paralogues at inner centromeres.
Mol.Biol.Cell, 23, 2012
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3S3I
 | | p38 kinase crystal structure in complex with small molecule inhibitor | | Descriptor: | 3-(3-tert-butyl[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-4-methylbenzamide, Mitogen-activated protein kinase 14 | | Authors: | Segarra, V, Aiguade, J, Roca, R, Fisher, M, Lamers, M. | | Deposit date: | 2011-05-18 | | Release date: | 2012-04-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Novel triazolopyridylbenzamides as potent and selective p38 alpha inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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3UEH
 | | Crystal structure of human Survivin H80A mutant | | Descriptor: | 1,2-ETHANEDIOL, Baculoviral IAP repeat-containing protein 5, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Niedzialkowska, E, Porebski, P.J, Wang, F, Higgins, J.M, Stukenberg, P.T, Minor, W. | | Deposit date: | 2011-10-30 | | Release date: | 2012-03-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Molecular basis for phosphospecific recognition of histone H3 tails by Survivin paralogues at inner centromeres.
Mol Biol Cell, 23, 2012
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4AA5
 | | P38ALPHA MAP KINASE BOUND TO CMPD 33 | | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-CYCLOPROPYL-4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]BENZAMIDE | | Authors: | Gerhardt, S, Hargreaves, D. | | Deposit date: | 2011-11-30 | | Release date: | 2012-05-16 | | Last modified: | 2019-02-06 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | The Discovery of N-Cyclopropyl-4-Methyl-3-[6--(4-Methylpiperazin-1-Yl-4-Oxoquinazolin-3(4H)-Yl]Benzamide (Azd6703), a Clinical P38Alpha Map Kinase Inhibitor for the Treatment of Inflammatory Diseases
Bioorg.Med.Chem.Lett., 22, 2012
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3UEE
 | | Crystal structure of human Survivin K62A mutant bound to N-terminal histone H3 | | Descriptor: | Baculoviral IAP repeat-containing protein 5, N-terminal fragment of histone H3, ZINC ION | | Authors: | Niedzialkowska, E, Porebski, P.J, Wang, F, Higgins, J.M, Stukenberg, P.T, Minor, W. | | Deposit date: | 2011-10-30 | | Release date: | 2012-03-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Molecular basis for phosphospecific recognition of histone H3 tails by Survivin paralogues at inner centromeres.
Mol.Biol.Cell, 23, 2012
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