8R5B
 
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4MR4
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolinone ligand (RVX-208) | | 分子名称: | 1,2-ETHANEDIOL, 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 4 | | 著者 | Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2013-09-17 | | 公開日 | 2013-11-27 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomain.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4FLP
 | | Crystal Structure of the first bromodomain of human BRDT in complex with the inhibitor JQ1 | | 分子名称: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, Bromodomain testis-specific protein, POTASSIUM ION | | 著者 | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Canning, P, Muniz, J, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bradner, J, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2012-06-15 | | 公開日 | 2012-07-11 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | | 主引用文献 | Small-Molecule Inhibition of BRDT for Male Contraception.
Cell(Cambridge,Mass.), 150, 2012
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4OGI
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor BI-2536 | | 分子名称: | 1,2-ETHANEDIOL, 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4 | | 著者 | Filippakopoulos, P, Picaud, S, Jose, B, Martin, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2014-01-16 | | 公開日 | 2014-02-26 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Dual kinase-bromodomain inhibitors for rationally designed polypharmacology.
Nat.Chem.Biol., 10, 2014
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9F1K
 | | First bromodomain of BRD4 in complex with ISOX-DUAL based inhibitor 30 | | 分子名称: | 1,2-ETHANEDIOL, 2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]-N-(2-methoxyethyl)ethanamide, Bromodomain-containing protein 4 | | 著者 | Balourdas, D.I, Edmonds, A.K, Marsh, G.P, Maple, H.J, Spencer, J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | 登録日 | 2024-04-19 | | 公開日 | 2024-09-11 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | First bromodomain of BRD4 in complex with ISOX-DUAL based inhibitor 30
to be published
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9F1L
 | | First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 35 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-[2-[2-[(3R)-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethyl]-2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanamide | | 著者 | Balourdas, D.I, Edmonds, A.K, Marsh, G.P, Maple, H.J, Spencer, J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | 登録日 | 2024-04-19 | | 公開日 | 2024-09-11 | | 実験手法 | X-RAY DIFFRACTION (1.30000627 Å) | | 主引用文献 | First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 35
to be published
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9F1N
 | | First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 46 | | 分子名称: | (2S,4R)-1-[(2S)-2-[9-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]nonanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-4H-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | 著者 | Balourdas, D.I, Edmonds, A.K, Marsh, G.P, Maple, H.J, Spencer, J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | 登録日 | 2024-04-19 | | 公開日 | 2024-09-11 | | 実験手法 | X-RAY DIFFRACTION (1.71000016 Å) | | 主引用文献 | First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 46
to be published
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9F1J
 | | First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 14 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-[2-[2-[2-[2-[2-[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]butanamide | | 著者 | Balourdas, D.I, Edmonds, A.K, Marsh, G.P, Maple, H.J, Spencer, J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | 登録日 | 2024-04-19 | | 公開日 | 2024-09-11 | | 実験手法 | X-RAY DIFFRACTION (1.13003039 Å) | | 主引用文献 | First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 14
to be published
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9FLC
 | | Crystal structure of haspin (GSG2) in complex with MU1668 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1-methylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine, GLYCEROL, ... | | 著者 | Chaikuad, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2024-06-04 | | 公開日 | 2024-09-11 | | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | | 主引用文献 | Crystal structure of haspin (GSG2) in complex with MU1668
To Be Published
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9F1M
 | | First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 45 | | 分子名称: | 1,2-ETHANEDIOL, 1-[2-[7-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]heptanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, ... | | 著者 | Balourdas, D.I, Edmonds, A.K, Marsh, G.P, Maple, H.J, Spencer, J, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | 登録日 | 2024-04-19 | | 公開日 | 2024-09-11 | | 実験手法 | X-RAY DIFFRACTION (1.90001261 Å) | | 主引用文献 | First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 45
to be published
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9FLB
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2NLK
 | | Crystal structure of D1 and D2 catalytic domains of human Protein Tyrosine Phosphatase Gamma (D1+D2 PTPRG) | | 分子名称: | Protein tyrosine phosphatase, receptor type, G variant (Fragment) | | 著者 | Filippakopoulos, P, Gileadi, O, Johansson, C, Ugochukwu, E, Edwards, A, Arrowsmith, C, Sundstrom, M, von Delft, F, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2006-10-20 | | 公開日 | 2006-11-21 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Large-scale structural analysis of the classical human protein tyrosine phosphatome.
Cell(Cambridge,Mass.), 136, 2009
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8ATZ
 | | Crystal structure of PPAR gamma (PPARG) in complex with SA112 (compound 2). | | 分子名称: | 2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma | | 著者 | Chaikuad, A, Arifi, S, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2022-08-24 | | 公開日 | 2023-07-12 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
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4YU2
 | | Crystal structure of DYRK1A with harmine-derivatized AnnH-75 inhibitor | | 分子名称: | (1-chloro-7-methoxy-9H-beta-carbolin-9-yl)acetonitrile, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | | 著者 | Chaikuad, A, Wurzlbauer, A, Nowak, R, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bracher, F, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2015-03-18 | | 公開日 | 2015-03-25 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | How to Separate Kinase Inhibition from Undesired Monoamine Oxidase A Inhibition-The Development of the DYRK1A Inhibitor AnnH75 from the Alkaloid Harmine.
Molecules, 25, 2020
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4NR5
 | | Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole ligand | | 分子名称: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole, CREB-binding protein, ... | | 著者 | Filippakopoulos, P, Picaud, S, Felletar, I, Hay, D, Fedorov, O, Martin, S, Pike, A.W, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2013-11-26 | | 公開日 | 2013-12-18 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole ligand
To be Published
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6SFI
 | | Crystal structure of p38 alpha in complex with compound 75 (MCP33) | | 分子名称: | Mitogen-activated protein kinase 14, ~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide | | 著者 | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2019-08-01 | | 公開日 | 2019-09-11 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors.
J.Med.Chem., 62, 2019
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6SFJ
 | | Crystal structure of p38 alpha in complex with compound 77 (MCP41) | | 分子名称: | Mitogen-activated protein kinase 14, ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide | | 著者 | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2019-08-01 | | 公開日 | 2019-09-11 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors.
J.Med.Chem., 62, 2019
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2OC3
 | | Crystal Structure of the Catalytic Domain of Human Protein Tyrosine Phosphatase non-receptor Type 18 | | 分子名称: | Tyrosine-protein phosphatase non-receptor type 18 | | 著者 | Ugochukwu, E, Barr, A, Alfano, I, Gorrec, F, Umeano, C, Savitsky, P, Sobott, F, Eswaran, J, Papagrigoriou, E, Debreczeni, J.E, Turnbull, A, Bunkoczi, G, Sundstrom, M, Arrowsmith, C.H, Weigelt, J, Edwards, A, von Delft, F, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2006-12-20 | | 公開日 | 2007-01-30 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Large-scale structural analysis of the classical human protein tyrosine phosphatome.
Cell(Cambridge,Mass.), 136, 2009
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2A3K
 | | Crystal Structure of the Human Protein Tyrosine Phosphatase, PTPN7 (HePTP, Hematopoietic Protein Tyrosine Phosphatase) | | 分子名称: | PHOSPHATE ION, protein tyrosine phosphatase, non-receptor type 7, ... | | 著者 | Barr, A, Turnbull, A.P, Das, S, Eswaran, J, Debreczeni, J.E, Longmann, E, Smee, C, Burgess, N, Gileadi, O, Sundstrom, M, Arrowsmith, C, Edwards, A, von Delft, F, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2005-06-24 | | 公開日 | 2005-07-19 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | The crystal structure of human receptor protein tyrosine phosphatase kappa phosphatase domain 1.
Protein Sci., 15, 2006
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6FT8
 | | Crystal structure of CLK1 in complex with inhibitor 8g | | 分子名称: | 1,2-ETHANEDIOL, 3-(3-hydroxyphenyl)-1~{H}-pyrrolo[3,4-g]indol-8-one, CHLORIDE ION, ... | | 著者 | Chaikuad, A, Walter, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2018-02-20 | | 公開日 | 2018-05-16 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype.
PLoS ONE, 13, 2018
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6FT7
 | | Crystal structure of CLK3 in complex with compound 8a | | 分子名称: | 1,2-ETHANEDIOL, 3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one, Dual specificity protein kinase CLK3, ... | | 著者 | Chaikuad, A, Walter, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2018-02-20 | | 公開日 | 2018-05-16 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype.
PLoS ONE, 13, 2018
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6FT9
 | | Crystal structure of CLK1 in complex with inhibitor 16 | | 分子名称: | 2-bromanyl-3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one, BROMIDE ION, Dual specificity protein kinase CLK1, ... | | 著者 | Chaikuad, A, Walter, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2018-02-20 | | 公開日 | 2018-05-16 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype.
PLoS ONE, 13, 2018
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6SFK
 | | Crystal structure of p38 alpha in complex with compound 81 (MCP42) | | 分子名称: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 14, ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide | | 著者 | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2019-08-01 | | 公開日 | 2019-09-11 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors.
J.Med.Chem., 62, 2019
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4OGJ
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor TG-101348 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide | | 著者 | Filippakopoulos, P, Picaud, S, Jose, B, Martin, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2014-01-16 | | 公開日 | 2014-02-26 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Dual kinase-bromodomain inhibitors for rationally designed polypharmacology.
Nat.Chem.Biol., 10, 2014
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6G5P
 | | Crystal structure of human SP100 in complex with bromodomain-focused fragment FM009493b 2,3-Dimethoxy-2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-amine | | 分子名称: | (2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | 著者 | Talon, R.P.H, Krojer, T, Tallant, C, Nunez-Alonso, G, Fairhead, M, Szykowska, A, Collins, P, Pearce, N.M, Ng, J, MacLean, E, Wright, N, Douangamath, A, Brandao-Neto, J, Burgess-Brown, N, Huber, K, Knapp, S, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | | 登録日 | 2018-03-29 | | 公開日 | 2018-04-11 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Identifying small molecule binding sites for epigenetic proteins at domain-domain interfaces
Biorxiv, 2018
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