6AFL
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![BU of 6afl by Molmil](/molmil-images/mine/6afl) | DJ-1 with compound 15 | Descriptor: | 5-fluoranyl-1-(2-phenylethyl)indole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | Deposit date: | 2018-08-08 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 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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6AFD
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![BU of 6afd by Molmil](/molmil-images/mine/6afd) | DJ-1 with compound 6 | Descriptor: | 7-methyl-1~{H}-indole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | Deposit date: | 2018-08-08 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018
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6AFC
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![BU of 6afc by Molmil](/molmil-images/mine/6afc) | DJ-1 with compound 4 | Descriptor: | 5-fluoranyl-1~{H}-indole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | Deposit date: | 2018-08-08 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018
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1J5N
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![BU of 1j5n by Molmil](/molmil-images/mine/1j5n) | Solution Structure of the Non-Sequence-Specific HMGB protein NHP6A in complex with SRY DNA | Descriptor: | 5'-D(*CP*TP*GP*AP*AP*CP*AP*AP*TP*CP*AP*CP*CP*CP*C)-3', 5'-D(*GP*GP*GP*GP*TP*GP*AP*TP*TP*GP*TP*TP*CP*AP*G)-3', Nonhistone chromosomal protein 6A | Authors: | Masse, J.E, Wong, B, Yen, Y.-M, Allain, F.H.-T, Johnson, R.C, Feigon, J. | Deposit date: | 2002-05-15 | Release date: | 2002-10-16 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | The S. cerevisiae architectural HMGB protein NHP6A complexed with DNA: DNA and protein conformational changes upon binding J.Mol.Biol., 323, 2002
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3O8U
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![BU of 3o8u by Molmil](/molmil-images/mine/3o8u) | |
3NWW
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![BU of 3nww by Molmil](/molmil-images/mine/3nww) | P38 Alpha kinase complexed with a 2-aminothiazol-5-yl-pyrimidine based inhibitor | Descriptor: | 1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methylethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3-ethylurea, Mitogen-activated protein kinase 14 | Authors: | Sack, J.S. | Deposit date: | 2010-07-12 | Release date: | 2010-09-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Utilization of a nitrogen-sulfur nonbonding interaction in the design of new 2-aminothiazol-5-yl-pyrimidines as p38alpha MAP kinase inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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2H9M
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![BU of 2h9m by Molmil](/molmil-images/mine/2h9m) | WDR5 in complex with unmodified H3K4 peptide | Descriptor: | H3 histone, WD-repeat protein 5 | Authors: | Min, J.R, Schuetz, A, Allali-Hassani, A, Martin, F, Loppnau, P, Vedadi, M, Weigelt, J, Sundstrom, M, Edwards, A.M, Arrowsmith, C.H, Bochkarev, A, Plotnikov, A.N, Structural Genomics Consortium (SGC) | Deposit date: | 2006-06-10 | Release date: | 2006-08-01 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis for molecular recognition and presentation of histone H3 By WDR5. Embo J., 25, 2006
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3NNU
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![BU of 3nnu by Molmil](/molmil-images/mine/3nnu) | Crystal structure of P38 alpha in complex with DP1376 | Descriptor: | 2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-thiophen-2-yl-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetamide, Mitogen-activated protein kinase 14 | Authors: | Abendroth, J. | Deposit date: | 2010-06-24 | Release date: | 2010-09-15 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Switch control pocket inhibitors of p38-MAP kinase. Durable type II inhibitors that do not require binding into the canonical ATP hinge region Bioorg.Med.Chem.Lett., 20, 2010
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2H9N
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![BU of 2h9n by Molmil](/molmil-images/mine/2h9n) | WDR5 in complex with monomethylated H3K4 peptide | Descriptor: | H3 histone, WD-repeat protein 5 | Authors: | Min, J.R, Schuetz, A, Allali-Hassani, A, Martin, F, Loppnau, P, Vedadi, M, Weigelt, J, Sundstrom, M, Edwards, A.M, Arrowsmith, C.H, Bochkarev, A, Plotnikov, A.N, Structural Genomics Consortium (SGC) | Deposit date: | 2006-06-10 | Release date: | 2006-08-01 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis for molecular recognition and presentation of histone H3 By WDR5. Embo J., 25, 2006
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3NNW
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![BU of 3nnw by Molmil](/molmil-images/mine/3nnw) | Crystal structure of P38 alpha in complex with DP802 | Descriptor: | 2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide, Mitogen-activated protein kinase 14 | Authors: | Abendroth, J. | Deposit date: | 2010-06-24 | Release date: | 2010-09-15 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Switch control pocket inhibitors of p38-MAP kinase. Durable type II inhibitors that do not require binding into the canonical ATP hinge region Bioorg.Med.Chem.Lett., 20, 2010
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3O8P
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![BU of 3o8p by Molmil](/molmil-images/mine/3o8p) | Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding | Descriptor: | 1,2-ETHANEDIOL, 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-PHENYL)-UREA, Mitogen-activated protein kinase 14, ... | Authors: | Namboodiri, H.V, Karpusas, M, Bukhtiyarova, M, Springman, E.B. | Deposit date: | 2010-08-03 | Release date: | 2010-09-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding To be Published
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3OC1
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![BU of 3oc1 by Molmil](/molmil-images/mine/3oc1) | Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding | Descriptor: | 1,2-ETHANEDIOL, 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-PHENYL)-UREA, Mitogen-activated protein kinase 14 | Authors: | Namboodiri, H.V, Karpusas, M, Bukhtiyarova, M, Springman, E.B. | Deposit date: | 2010-08-09 | Release date: | 2010-08-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding To be Published
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3O8T
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3OCG
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![BU of 3ocg by Molmil](/molmil-images/mine/3ocg) | P38 Alpha kinase complexed with a 5-amino-pyrazole based inhibitor | Descriptor: | 5-amino-N-[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]-1-phenyl-1H-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Sack, J.S. | Deposit date: | 2010-08-10 | Release date: | 2010-11-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | 5-Amino-pyrazoles as potent and selective p38α inhibitors Bioorg.Med.Chem.Lett., 20, 2010
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3OBG
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3OBJ
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![BU of 3obj by Molmil](/molmil-images/mine/3obj) | |
4UV9
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![BU of 4uv9 by Molmil](/molmil-images/mine/4uv9) | LSD1(KDM1A)-CoREST in complex with 1-Ethyl-Tranylcypromine | Descriptor: | LYSINE-SPECIFIC HISTONE DEMETHYLASE 1A, REST COREPRESSOR 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS,10aS)-4a-[(1S,3E)-3-imino-1-phenylpentyl]-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate | Authors: | Vianello, P, Botrugno, O, Cappa, A, Ciossani, G, Dessanti, P, Mai, A, Mattevi, A, Meroni, G, Minucci, S, Thaler, F, Tortorici, M, Trifiro, P, Valente, S, Villa, M, Varasi, M, Mercurio, C. | Deposit date: | 2014-08-05 | Release date: | 2014-09-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Synthesis, Biological Activity and Mechanistic Insights of 1-Substituted Cyclopropylamine Derivatives: A Novel Class of Irreversible Inhibitors of Histone Demethylase Kdm1A. Eur.J.Med.Chem., 86C, 2014
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4UVB
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![BU of 4uvb by Molmil](/molmil-images/mine/4uvb) | LSD1(KDM1A)-CoREST in complex with 1-Methyl-Tranylcypromine (1S,2R) | Descriptor: | LYSINE-SPECIFIC HISTONE DEMETHYLASE 1A, REST COREPRESSOR 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate | Authors: | Vianello, P, Botrugno, O, Cappa, A, Ciossani, G, Dessanti, P, Mai, A, Mattevi, A, Meroni, G, Minucci, S, Thaler, F, Tortorici, M, Trifiro, P, Valente, S, Villa, M, Varasi, M, Mercurio, C. | Deposit date: | 2014-08-05 | Release date: | 2014-09-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Synthesis, Biological Activity and Mechanistic Insights of 1-Substituted Cyclopropylamine Derivatives: A Novel Class of Irreversible Inhibitors of Histone Demethylase Kdm1A. Eur.J.Med.Chem., 86C, 2014
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4O6E
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![BU of 4o6e by Molmil](/molmil-images/mine/4o6e) | Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine Inhibitors of Erk2 | Descriptor: | Mitogen-activated protein kinase 1, N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide | Authors: | Yin, J, Wang, W. | Deposit date: | 2013-12-20 | Release date: | 2014-05-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine inhibitors of Erk2. Bioorg.Med.Chem.Lett., 24, 2014
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4UVC
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![BU of 4uvc by Molmil](/molmil-images/mine/4uvc) | LSD1(KDM1A)-CoREST in complex with 1-Phenyl-Tranylcypromine | Descriptor: | LYSINE-SPECIFIC HISTONE DEMETHYLASE 1A, REST COREPRESSOR 1, [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-[(1S)-1-azanyl-1,3-diphenyl-propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-4aH-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate | Authors: | Vianello, P, Botrugno, O, Cappa, A, Ciossani, G, Dessanti, P, Mai, A, Mattevi, A, Meroni, G, Minucci, S, Thaler, F, Tortorici, M, Trifiro, P, Valente, S, Villa, M, Varasi, M, Mercurio, C. | Deposit date: | 2014-08-05 | Release date: | 2014-09-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Synthesis, Biological Activity and Mechanistic Insights of 1-Substituted Cyclopropylamine Derivatives: A Novel Class of Irreversible Inhibitors of Histone Demethylase Kdm1A. Eur.J.Med.Chem., 86C, 2014
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3D83
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![BU of 3d83 by Molmil](/molmil-images/mine/3d83) | Crystal structure of P38 kinase in complex with a biphenyl amide inhibitor | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 14, N-{4'-[(cyclopropylmethyl)carbamoyl]-6-methylbiphenyl-3-yl}-2-morpholin-4-ylpyridine-4-carboxamide | Authors: | Somers, D.O. | Deposit date: | 2008-05-22 | Release date: | 2008-07-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Biphenyl amide p38 kinase inhibitors 4: DFG-in and DFG-out binding modes. Bioorg.Med.Chem.Lett., 18, 2008
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8EBN
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![BU of 8ebn by Molmil](/molmil-images/mine/8ebn) | Structure of KLHDC2-EloB/C tetrameric assembly | Descriptor: | Elongin-B, Elongin-C, Kelch domain-containing protein 2 | Authors: | Scott, D.C, Schulman, B.A. | Deposit date: | 2022-08-31 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | E3 ligase autoinhibition by C-degron mimicry maintains C-degron substrate fidelity. Mol.Cell, 83, 2023
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6A42
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![BU of 6a42 by Molmil](/molmil-images/mine/6a42) | R1EN(5-223)-ubiquitin fusion | Descriptor: | ACETIC ACID, RNA-directed DNA polymerase homolog (R1),Polyubiquitin-C | Authors: | Maita, N. | Deposit date: | 2018-06-19 | Release date: | 2018-10-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal Structure Determination of Ubiquitin by Fusion to a Protein That Forms a Highly Porous Crystal Lattice J. Am. Chem. Soc., 140, 2018
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