8BZ9
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![BU of 8bz9 by Molmil](/molmil-images/mine/8bz9) | single soak stabilizer for ERa - 14-3-3 interaction (AZ354) | Descriptor: | 14-3-3 protein sigma, 4-chloranyl-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide, ERalpha peptide, ... | Authors: | Visser, E.J, Sijbesma, E, Ottmann, C. | Deposit date: | 2022-12-14 | Release date: | 2023-08-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | From Tethered to Freestanding Stabilizers of 14-3-3 Protein-Protein Interactions through Fragment Linking. Angew.Chem.Int.Ed.Engl., 62, 2023
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8BYG
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![BU of 8byg by Molmil](/molmil-images/mine/8byg) | fragment-linked stabilizer for ERa - 14-3-3 interaction (1047648) | Descriptor: | 14-3-3 protein sigma, ERalpha peptide, ~{N}-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)-methyl-amino]ethyl]-2-(4-chloranylphenoxy)-~{N},2-dimethyl-propanamide | Authors: | Visser, E.J, Sijbesma, E, Ottmann, C. | Deposit date: | 2022-12-12 | Release date: | 2023-08-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | From Tethered to Freestanding Stabilizers of 14-3-3 Protein-Protein Interactions through Fragment Linking. Angew.Chem.Int.Ed.Engl., 62, 2023
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4XJ0
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![BU of 4xj0 by Molmil](/molmil-images/mine/4xj0) | Crystal structure of ERK2 in complex with an inhibitor 14K | Descriptor: | 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]pyridin-2(1H)-one, Mitogen-activated protein kinase 1 | Authors: | Yin, J, Wang, W. | Deposit date: | 2015-01-08 | Release date: | 2015-09-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Discovery of highly potent, selective, and efficacious small molecule inhibitors of ERK1/2. J.Med.Chem., 58, 2015
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8CAF
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![BU of 8caf by Molmil](/molmil-images/mine/8caf) | N8C_Fab3b in complex with NEDD8-CUL1(WHB) | Descriptor: | Cullin-1, Fab Heavy Chain, Fab Light Chain, ... | Authors: | Duda, D.M, Yanishevski, D, Henneberg, L.T, Schulman, B.A. | Deposit date: | 2023-01-24 | Release date: | 2023-09-13 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Activity-based profiling of cullin-RING E3 networks by conformation-specific probes. Nat.Chem.Biol., 19, 2023
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1WBN
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![BU of 1wbn by Molmil](/molmil-images/mine/1wbn) | fragment based p38 inhibitors | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA | Authors: | Cleasby, A, Devine, L.A, Gill, A.L, Jhoti, H. | Deposit date: | 2004-11-04 | Release date: | 2005-11-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation. J.Med.Chem., 48, 2005
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1WBW
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![BU of 1wbw by Molmil](/molmil-images/mine/1wbw) | Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. | Descriptor: | 3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE, MITOGEN-ACTIVATED PROTEIN KINASE 14 | Authors: | Tickle, J, Cleasby, A, Devine, L.A, Jhoti, H. | Deposit date: | 2004-11-05 | Release date: | 2005-11-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation J.Med.Chem., 48, 2005
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1WBV
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![BU of 1wbv by Molmil](/molmil-images/mine/1wbv) | Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. | Descriptor: | 3-FLUORO-N-1H-INDOL-5-YL-5-MORPHOLIN-4-YLBENZAMIDE, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Tickle, J, Cleasby, A, Devine, L.A, Jhoti, H. | Deposit date: | 2004-11-05 | Release date: | 2005-11-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation. J.Med.Chem., 48, 2005
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6GFX
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![BU of 6gfx by Molmil](/molmil-images/mine/6gfx) | pVHL:EloB:EloC in complex with modified HIF-1a CODD peptide containing (3R,4S)-3-fluoro-4-hydroxyproline (ligand 13a) | Descriptor: | Elongin-B, Elongin-C, FLUORINATED HYPOXIA-INDUCIBLE FACTOR 1 ALPHA PEPTIDE, ... | Authors: | Castro, G.V, Testa, A, Ciulli, A. | Deposit date: | 2018-05-02 | Release date: | 2018-07-11 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | 3-Fluoro-4-hydroxyprolines: Synthesis, Conformational Analysis, and Stereoselective Recognition by the VHL E3 Ubiquitin Ligase for Targeted Protein Degradation. J. Am. Chem. Soc., 140, 2018
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6GFZ
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![BU of 6gfz by Molmil](/molmil-images/mine/6gfz) | pVHL:EloB:EloC in complex with modified VH032 containing (3S,4S)-3-fluoro-4-hydroxyproline (ligand 14b) | Descriptor: | (2~{R},3~{S},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-3-fluoranyl-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | Authors: | Gadd, M.S, Testa, A, Ciulli, A. | Deposit date: | 2018-05-02 | Release date: | 2018-07-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 3-Fluoro-4-hydroxyprolines: Synthesis, Conformational Analysis, and Stereoselective Recognition by the VHL E3 Ubiquitin Ligase for Targeted Protein Degradation. J. Am. Chem. Soc., 140, 2018
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3L8X
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![BU of 3l8x by Molmil](/molmil-images/mine/3l8x) | P38 alpha kinase complexed with a pyrazolo-pyrimidine based inhibitor | Descriptor: | Mitogen-activated protein kinase 14, N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | Authors: | Sack, J.S. | Deposit date: | 2010-01-04 | Release date: | 2010-03-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Pyrazolo-Pyrimidines: A Novel Heterocyclic Scaffold for Potent and Selective P38 Alpha Inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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3LFC
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![BU of 3lfc by Molmil](/molmil-images/mine/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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6GMN
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![BU of 6gmn by Molmil](/molmil-images/mine/6gmn) | pVHL:EloB:EloC in complex with methyl 4H-furo[3,2-b]pyrrole-5-carboxylate | Descriptor: | ACETATE ION, Elongin-B, Elongin-C, ... | Authors: | Van Molle, I, Lucas, X, Ciulli, A. | Deposit date: | 2018-05-27 | Release date: | 2018-08-08 | Last modified: | 2018-09-05 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Surface Probing by Fragment-Based Screening and Computational Methods Identifies Ligandable Pockets on the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase. J. Med. Chem., 61, 2018
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5HBJ
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![BU of 5hbj by Molmil](/molmil-images/mine/5hbj) | CDK8-CYCC IN COMPLEX WITH 8-[2-Amino-3-chloro-5-(1-methyl-1H-indazol-5-yl)-pyridin-4-yl]-2,8-diaza-spiro[4.5]decan-1-one | Descriptor: | 1,2-ETHANEDIOL, 8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one, Cyclin-C, ... | Authors: | Musil, D, Blagg, J, Mallinger, A. | Deposit date: | 2015-12-31 | Release date: | 2016-02-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19. J.Med.Chem., 59, 2016
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3LFF
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![BU of 3lff by Molmil](/molmil-images/mine/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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3LFD
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![BU of 3lfd by Molmil](/molmil-images/mine/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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4ZGG
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![BU of 4zgg by Molmil](/molmil-images/mine/4zgg) | |
6C5X
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![BU of 6c5x by Molmil](/molmil-images/mine/6c5x) | Crystal Structure of SOCS1 in complex with ElonginB and ElonginC | Descriptor: | Elongin-B, Elongin-C, GP130 peptide fragment, ... | Authors: | Kershaw, N.J, Laktyushin, A, Babon, J.J. | Deposit date: | 2018-01-17 | Release date: | 2018-05-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.105 Å) | Cite: | The molecular basis of JAK/STAT inhibition by SOCS1. Nat Commun, 9, 2018
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3MH0
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![BU of 3mh0 by Molmil](/molmil-images/mine/3mh0) | Mutagenesis of p38 MAP Kinase eshtablishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-out state | Descriptor: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Namboodiri, H.V, Karpusas, M, Bukhtiyarova, M, Springman, E.B. | Deposit date: | 2010-04-07 | Release date: | 2010-04-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mutagenesis of p38alpha MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-OUT state. Biochemistry, 46, 2007
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5HBH
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![BU of 5hbh by Molmil](/molmil-images/mine/5hbh) | CDK8-CYCC IN COMPLEX WITH 5-{5-Chloro-4-[1-(2-methoxy-ethyl)-1,8-diaza-spiro[4.5]dec-8-yl]-pyridin-3-yl}-1-methyl-1,3-dihydro-benzo[c]isothiazole 2,2-dioxide | Descriptor: | 1,2-ETHANEDIOL, 5-[5-chloranyl-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridin-3-yl]-1-methyl-3~{H}-2,1-benzothiazole 2,2-dioxide, Cyclin-C, ... | Authors: | Musil, D, Blagg, J, Mallinger, A. | Deposit date: | 2015-12-31 | Release date: | 2016-02-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19. J.Med.Chem., 59, 2016
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8GFT
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![BU of 8gft by Molmil](/molmil-images/mine/8gft) | Hsp90 provides platform for CRaf dephosphorylation by PP5 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Heat shock protein HSP 90-beta, ... | Authors: | Jaime-Garza, M, Nowotny, C.A, Coutandin, D, Wang, F, Tabios, M, Agard, D.A. | Deposit date: | 2023-03-08 | Release date: | 2023-05-03 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Hsp90 provides a platform for kinase dephosphorylation by PP5. Nat Commun, 14, 2023
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3MGY
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![BU of 3mgy by Molmil](/molmil-images/mine/3mgy) | Mutagenesis of p38 MAP Kinase eshtablishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-out state | Descriptor: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Namboodiri, H.V, Karpusas, M, Bukhtiyarova, M, Springman, E.B. | Deposit date: | 2010-04-07 | Release date: | 2010-04-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Mutagenesis of p38alpha MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-OUT state. Biochemistry, 46, 2007
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6BVB
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![BU of 6bvb by Molmil](/molmil-images/mine/6bvb) | Crystal structure of HIF-2alpha-pVHL-elongin B-elongin C | Descriptor: | Elongin-B, Elongin-C, Hypoxia-Inducible Factor 2 alpha, ... | Authors: | Tarade, D, Ohh, M, Lee, J.E. | Deposit date: | 2017-12-12 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.002 Å) | Cite: | HIF-2 alpha-pVHL complex reveals broad genotype-phenotype correlations in HIF-2 alpha-driven disease. Nat Commun, 9, 2018
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7Y1R
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![BU of 7y1r by Molmil](/molmil-images/mine/7y1r) | Human L-TGF-beta1 in complex with the anchor protein LRRC33 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Duan, Z, Zhang, Z. | Deposit date: | 2022-06-08 | Release date: | 2022-08-31 | Last modified: | 2022-09-07 | Method: | ELECTRON MICROSCOPY (4.01 Å) | Cite: | Specificity of TGF-beta 1 signal designated by LRRC33 and integrin alpha V beta 8. Nat Commun, 13, 2022
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3K3J
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![BU of 3k3j by Molmil](/molmil-images/mine/3k3j) | P38alpha bound to novel DFG-out compound PF-00416121 | Descriptor: | 2-(4-fluorophenyl)-3-oxo-6-pyridin-4-yl-N-[2-(trifluoromethyl)benzyl]-2,3-dihydropyridazine-4-carboxamide, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | Authors: | Kazmirski, S.L, DiNitto, J.P. | Deposit date: | 2009-10-02 | Release date: | 2009-11-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.995 Å) | Cite: | The Design, Synthesis and Potential Utility of Fluorescence Probes that Target DFG-out Conformation of p38alpha for High Throughput Screening Binding Assay. Chem.Biol.Drug Des., 74, 2009
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5HBE
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![BU of 5hbe by Molmil](/molmil-images/mine/5hbe) | CDK8-CYCC IN COMPLEX WITH 8-[3-Chloro-5-(1-methyl-2,2-dioxo-2, 3-dihydro-1H-2l6-benzo[c]isothiazol-5-yl)-pyridin- 4-yl]-1-oxa-3,8-diaza-spiro[4.5]decan-2-one | Descriptor: | 1,2-ETHANEDIOL, 8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one, Cyclin-C, ... | Authors: | Musil, D, Blagg, J, Mallinger, A. | Deposit date: | 2015-12-31 | Release date: | 2016-02-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19. J.Med.Chem., 59, 2016
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