6GLA
 
 | | Crystal structure of JAK3 in complex with Compound 11 (FM481) | | 分子名称: | (~{E})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile, 1,2-ETHANEDIOL, 1-phenylurea, ... | | 著者 | Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2018-05-23 | | 公開日 | 2018-06-27 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold.
J. Med. Chem., 61, 2018
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6GLB
 | | Crystal structure of JAK3 in complex with Compound 20 (FM484) | | 分子名称: | 1,2-ETHANEDIOL, 1-phenylurea, 3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile, ... | | 著者 | Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2018-05-23 | | 公開日 | 2018-06-27 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold.
J. Med. Chem., 61, 2018
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8P9C
 | | Crystal structure of p63-p73 heterotetramer (tetramerisation domain) in complex with darpin 1810 F11 | | 分子名称: | 1,2-ETHANEDIOL, Darpin 1810 F11, Tumor protein 63, ... | | 著者 | Chaikuad, A, Strubel, A, Doetsch, V, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2023-06-05 | | 公開日 | 2023-11-08 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | DARPins detect the formation of hetero-tetramers of p63 and p73 in epithelial tissues and in squamous cell carcinoma.
Cell Death Dis, 14, 2023
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8P9E
 | | Crystal structure of wild type p63-p73 heterotetramer (tetramerisation domain) in complex with darpin 1810 F11 | | 分子名称: | Darpin 1810 F11, GLYCEROL, Isoform 2 of Tumor protein 63, ... | | 著者 | Chaikuad, A, Strubel, A, Doetsch, V, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2023-06-05 | | 公開日 | 2023-11-08 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | DARPins detect the formation of hetero-tetramers of p63 and p73 in epithelial tissues and in squamous cell carcinoma.
Cell Death Dis, 14, 2023
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8P9D
 | | Crystal structure of p63-p73 heterotetramer (tetramerisation domain) in complex with darpin 1810 A2 | | 分子名称: | Darpin 1810 A2, Tumor protein 63, Tumor protein p73 | | 著者 | Chaikuad, A, Strubel, A, Doetsch, V, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2023-06-05 | | 公開日 | 2023-11-08 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | DARPins detect the formation of hetero-tetramers of p63 and p73 in epithelial tissues and in squamous cell carcinoma.
Cell Death Dis, 14, 2023
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8CPH
 | | Crystal structure of PPAR gamma (PPARG) in complex with WY-14643 (inactive form) | | 分子名称: | 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma | | 著者 | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2023-03-02 | | 公開日 | 2023-07-12 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.4 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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8CPI
 | | Crystal structure of PPAR gamma (PPARG) in complex with WY-14643 | | 分子名称: | 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma | | 著者 | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2023-03-02 | | 公開日 | 2023-07-12 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.1 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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8CPJ
 | | Crystal structure of PPAR gamma (PPARG) in an inactive form | | 分子名称: | 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma | | 著者 | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2023-03-02 | | 公開日 | 2023-07-12 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.4 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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5LVQ
 | | Crystal structure of human PCAF bromodomain in complex with compound-D (CPD-D), N-methyl-2-(tetrahydro-2H-pyran-4-yloxy)benzamide | | 分子名称: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Histone acetyltransferase KAT2B, ... | | 著者 | Chaikuad, A, Filippakopoulos, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hopkins, A.L, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2016-09-14 | | 公開日 | 2016-10-26 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
ACS Med Chem Lett, 7, 2016
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5LWM
 | | Crystal structure of JAK3 in complex with Compound 4 (FM381) | | 分子名称: | 1,2-ETHANEDIOL, 1-phenylurea, 2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide, ... | | 著者 | Chaikuad, A, Forster, M, Mukhopadhyay, S, Kupinska, K, Ellis, K, Mahajan, P, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2016-09-18 | | 公開日 | 2016-10-26 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket.
Cell Chem Biol, 23, 2016
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5ONE
 | | Crystal structure of Aurora-A in complex with FMF-03-145-1 (compound 2) | | 分子名称: | 4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide, Aurora kinase A | | 著者 | Chaikuad, A, Ferguson, F.M, Gray, N.S, Knapp, S. | | 登録日 | 2017-08-03 | | 公開日 | 2017-09-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Characterization of a highly selective inhibitor of the Aurora kinases.
Bioorg. Med. Chem. Lett., 27, 2017
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8C7Y
 | | Crystal structure of BRAF V600E in complex with a hybrid compound 6 | | 分子名称: | 1,2-ETHANEDIOL, NITRATE ION, Serine/threonine-protein kinase B-raf, ... | | 著者 | Chaikuad, A, Bonnet, P, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2023-01-17 | | 公開日 | 2023-02-22 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Design, synthesis and characterisation of a novel type II B-RAF paradox breaker inhibitor.
Eur.J.Med.Chem., 250, 2023
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8C7X
 | | Crystal structure of BRAF in complex with a hybrid compound 6 | | 分子名称: | 1,2-ETHANEDIOL, BROMIDE ION, Serine/threonine-protein kinase B-raf, ... | | 著者 | Chaikuad, A, Bonnet, P, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2023-01-17 | | 公開日 | 2023-02-22 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Design, synthesis and characterisation of a novel type II B-RAF paradox breaker inhibitor.
Eur.J.Med.Chem., 250, 2023
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7NCF
 | | Crystal structure of HIPK2 in complex with MU135 (compound 21e) | | 分子名称: | 3-(4-Tert-butylphenyl)-5-(1H-pyrazol-4-yl)furo[3,2-b]pyridine, Homeodomain-interacting protein kinase 2 | | 著者 | Chaikuad, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2021-01-28 | | 公開日 | 2021-03-03 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.72 Å) | | 主引用文献 | Highly selective inhibitors of protein kinases CLK and HIPK with the furo[3,2-b]pyridine core.
Eur.J.Med.Chem., 215, 2021
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8PP0
 | | Crystal structure of Retinoic Acid Receptor alpha (RXRA) in complexed with JP147 | | 分子名称: | 3-[4-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | 著者 | Chaikuad, A, Pollinger, J, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2023-07-05 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structure-Guided Design of a Highly Potent Partial RXR Agonist with Superior Physicochemical Properties.
J.Med.Chem., 67, 2024
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9GLQ
 | | Crystal structure of p73 tetramerisation domain in complex with darpins 1800 | | 分子名称: | COBALT (II) ION, Darpins 1800, GLYCEROL, ... | | 著者 | Chaikuad, A, Strubel, A, Doetsch, V, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2024-08-27 | | 公開日 | 2025-01-22 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | DARPins as a novel tool to detect and degrade p73.
Cell Death Dis, 15, 2024
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9FLB
 | | Crystal structure of haspin (GSG2) in complex with MU1464 | | 分子名称: | 5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine, SODIUM ION, Serine/threonine-protein kinase haspin | | 著者 | Chaikuad, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2024-06-04 | | 公開日 | 2024-09-11 | | 最終更新日 | 2025-03-26 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Thieno[3,2-b]pyridine: Attractive scaffold for highly selective inhibitors of underexplored protein kinases with variable binding mode.
Angew.Chem.Int.Ed.Engl., 64, 2025
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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 | | 最終更新日 | 2025-03-26 | | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | | 主引用文献 | Thieno[3,2-b]pyridine: Attractive scaffold for highly selective inhibitors of underexplored protein kinases with variable binding mode.
Angew.Chem.Int.Ed.Engl., 64, 2025
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7OOX
 | | Crystal structure of PIM1 in complex with ARC-3126 | | 分子名称: | 1,2-ETHANEDIOL, Inhibitor ARC-3126, PHOSPHATE ION, ... | | 著者 | Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2021-05-28 | | 公開日 | 2021-08-04 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family.
Molecules, 26, 2021
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7OOV
 | | Crystal structure of PIM1 in complex with ARC-1411 | | 分子名称: | 1,2-ETHANEDIOL, Inhibitor ARC-1411, SULFATE ION, ... | | 著者 | Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2021-05-28 | | 公開日 | 2021-08-04 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family.
Molecules, 26, 2021
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7OOW
 | | Crystal structure of PIM1 in complex with ARC-1415 | | 分子名称: | 1,2-ETHANEDIOL, INHIBITOR ARC-1415, MAGNESIUM ION, ... | | 著者 | Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2021-05-28 | | 公開日 | 2021-08-04 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family.
Molecules, 26, 2021
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8AV1
 | | Crystal structure of GSK3 beta (GSK3b) in complex with CD7. | | 分子名称: | 1,2-ETHANEDIOL, 2-pyridin-3-yl-8-thiomorpholin-4-yl-[1,3]oxazolo[5,4-f]quinoxaline, Glycogen synthase kinase-3 beta, ... | | 著者 | Chaikuad, A, Mongin, F, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2022-08-26 | | 公開日 | 2023-04-19 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Oxazolo[5,4-f]quinoxaline-type selective inhibitors of glycogen synthase kinase-3 alpha (GSK-3 alpha ): Development and impact on temozolomide treatment of glioblastoma cells.
Bioorg.Chem., 134, 2023
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8AUZ
 | | Crystal structure of GSK3 beta (GSK3b) in complex with FL291. | | 分子名称: | 8-morpholin-4-yl-2-pyridin-3-yl-[1,3]oxazolo[5,4-f]quinoxaline, Glycogen synthase kinase-3 beta, SULFATE ION | | 著者 | Chaikuad, A, Mongin, F, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2022-08-26 | | 公開日 | 2023-04-19 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | | 主引用文献 | Oxazolo[5,4-f]quinoxaline-type selective inhibitors of glycogen synthase kinase-3 alpha (GSK-3 alpha ): Development and impact on temozolomide treatment of glioblastoma cells.
Bioorg.Chem., 134, 2023
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7Z71
 | | Crystal structure of p63 DBD in complex with darpin C14 | | 分子名称: | Darpin C14, Isoform 4 of Tumor protein 63, ZINC ION | | 著者 | Chaikuad, A, Strubel, A, Doetsch, V, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2022-03-14 | | 公開日 | 2022-07-06 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Designed Ankyrin Repeat Proteins as a tool box for analyzing p63.
Cell Death Differ., 29, 2022
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7Z73
 | | Crystal structure of p63 tetramerization domain in complex with darpin 8F1 | | 分子名称: | Darpin 8F1, Isoform 2 of Tumor protein 63 | | 著者 | Chaikuad, A, Strubel, A, Doetsch, V, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2022-03-14 | | 公開日 | 2022-07-06 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Designed Ankyrin Repeat Proteins as a tool box for analyzing p63.
Cell Death Differ., 29, 2022
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