5CQT
 
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | 分子名称: | Bromodomain-containing protein 4, N-cyclohexyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide | | 著者 | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | 登録日 | 2015-07-22 | | 公開日 | 2016-01-13 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
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5CRM
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ... | | 著者 | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | 登録日 | 2015-07-23 | | 公開日 | 2016-01-13 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
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5CY9
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ... | | 著者 | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | 登録日 | 2015-07-30 | | 公開日 | 2016-01-13 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
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5CYH
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4ZTR
 | | Human Aurora A catalytic domain bound to FK1141 | | 分子名称: | 6-({4-[(Z)-{(2Z)-2-[(4-ethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene}methyl]pyridin-2-yl}amino)pyridine-3-carboxylic acid, Aurora kinase A | | 著者 | Marcaida, M.J, Kilchmann, F, Schick, T, Reymond, J.L. | | 登録日 | 2015-05-15 | | 公開日 | 2016-07-20 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening.
J.Med.Chem., 59, 2016
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4ZVV
 | | Lactate dehydrogenase A in complex with a trisubstituted piperidine-2,4-dione inhibitor GNE-140 | | 分子名称: | (2~{R})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | 著者 | Li, Y, Chen, Z, Eigenbrot, C. | | 登録日 | 2015-05-18 | | 公開日 | 2016-05-18 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Metabolic plasticity underpins innate and acquired resistance to LDHA inhibition.
Nat.Chem.Biol., 12, 2016
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5AAF
 | | Aurora A kinase bound to an imidazopyridine inhibitor (14a) | | 分子名称: | 3-((4-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)-1H-pyrazol-1-yl)methyl)-N,N-dimethylbenzamide, AURORA KINASE A | | 著者 | McIntyre, P.J, Bayliss, R. | | 登録日 | 2015-07-24 | | 公開日 | 2015-09-02 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | | 主引用文献 | 7-(Pyrazol-4-Yl)-3H-Imidazo[4,5-B]Pyridine-Based Derivatives for Kinase Inhibition: Co-Crystallisation Studies with Aurora-A Reveal Distinct Differences in the Orientation of the Pyrazole N1-Substituent.
Bioorg.Med.Chem.Lett., 25, 2015
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5CRZ
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | 分子名称: | 1,2-ETHANEDIOL, 2-chloro-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-4-fluorobenzenesulfonamide, Bromodomain-containing protein 4, ... | | 著者 | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | 登録日 | 2015-07-23 | | 公開日 | 2016-01-13 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
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5D3L
 | | First bromodomain of BRD4 bound to inhibitor XD35 | | 分子名称: | 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxy-4-methylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | | 著者 | Wohlwend, D, Huegle, M. | | 登録日 | 2015-08-06 | | 公開日 | 2016-01-20 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
J.Med.Chem., 59, 2016
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5D3P
 | | First bromodomain of BRD4 bound to inhibitor XD41 | | 分子名称: | 1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-N-methyl-1H-indole-6-sulfonamide, Bromodomain-containing protein 4, NICKEL (II) ION | | 著者 | Wohlwend, D, Huegle, M. | | 登録日 | 2015-08-06 | | 公開日 | 2016-01-20 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
J.Med.Chem., 59, 2016
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5D26
 | | First bromodomain of BRD4 bound to inhibitor XD28 | | 分子名称: | (R,R)-2,3-BUTANEDIOL, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | 著者 | Wohlwend, D, Huegle, M. | | 登録日 | 2015-08-05 | | 公開日 | 2016-01-20 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
J.Med.Chem., 59, 2016
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5D25
 | | First bromodomain of BRD4 bound to inhibitor XD27 | | 分子名称: | (R,R)-2,3-BUTANEDIOL, 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4, ... | | 著者 | Wohlwend, D, Huegle, M, Gerhardt, S. | | 登録日 | 2015-08-05 | | 公開日 | 2016-01-20 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
J.Med.Chem., 59, 2016
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5DH9
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5D5V
 | | Crystal structure of human Hsf1 with Satellite III repeat DNA | | 分子名称: | DNA, Heat shock factor protein 1, MAGNESIUM ION | | 著者 | Neudegger, T, Verghese, J, Hayer-Hartl, M, Hartl, F.U, Bracher, A. | | 登録日 | 2015-08-11 | | 公開日 | 2015-12-30 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Structure of human heat-shock transcription factor 1 in complex with DNA.
Nat.Struct.Mol.Biol., 23, 2016
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5ZPU
 | | LFS829 in complex with CRM1-Ran-RanBP1 | | 分子名称: | (Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol, CHLORIDE ION, Exportin-1,Exportin-1, ... | | 著者 | Sun, Q, Lei, Y. | | 登録日 | 2018-04-16 | | 公開日 | 2019-04-17 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | To be published
To Be Published
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6I10
 | | CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 2 | | 分子名称: | 1,2-ETHANEDIOL, 1-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-5-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-one, ACETATE ION, ... | | 著者 | Schuettelkopf, A.W. | | 登録日 | 2018-10-27 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
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5Z9C
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6I13
 | | CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 7 | | 分子名称: | 1,2-ETHANEDIOL, 2-[(3-chlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide, ACETATE ION, ... | | 著者 | Schuettelkopf, A.W. | | 登録日 | 2018-10-27 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
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6A3A
 | | MVM NES mutant Nm2 in complex with CRM1-Ran-RanBP1 | | 分子名称: | 1,2-ETHANEDIOL, Exportin-1, GLYCEROL, ... | | 著者 | Sun, Q, Li, Y. | | 登録日 | 2018-06-15 | | 公開日 | 2019-06-19 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Cancer Therapy with Nanoparticle-Medicated Intracellular Expression of Peptide CRM1-Inhibitor.
Int J Nanomedicine, 16, 2021
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6I42
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6I17
 | | CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 24 | | 分子名称: | 1,2-ETHANEDIOL, 2-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-6-piperidin-4-yl-2,7-naphthyridine-4-carboxamide, ACETATE ION, ... | | 著者 | Schuettelkopf, A.W. | | 登録日 | 2018-10-27 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
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6I2U
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6A3E
 | | MVM NES mutant Nm15 in complex with CRM1-Ran-RanBP1 | | 分子名称: | Exportin-1, GTP-binding nuclear protein Ran, GUANOSINE-5'-TRIPHOSPHATE, ... | | 著者 | Sun, Q, Li, Y. | | 登録日 | 2018-06-15 | | 公開日 | 2019-06-19 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Cancer Therapy with Nanoparticle-Medicated Intracellular Expression of Peptide CRM1-Inhibitor.
Int J Nanomedicine, 16, 2021
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6IQ6
 | | Crystal structure of GAPDH | | 分子名称: | (2Z)-4-methoxy-4-oxobut-2-enoic acid, Glyceraldehyde-3-phosphate dehydrogenase | | 著者 | Park, J.B, Park, H.Y. | | 登録日 | 2018-11-06 | | 公開日 | 2019-08-28 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | Structural Study of Monomethyl Fumarate-Bound Human GAPDH.
Mol.Cells, 42, 2019
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6A5Q
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