5FN0
 
 | | Crystal structure of Pseudomonas fluorescens kynurenine-3- monooxygenase (KMO) in complex with GSK180 | | 分子名称: | 3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, KYNURENINE 3-MONOOXYGENASE | | 著者 | Mole, D.J, Webster, S.P, Uings, I, Zheng, X, Binnie, M, Wilson, K, Hutchinson, J.P, Mirguet, O, Walker, A, Beaufils, B, Ancellin, N, Trottet, L, Beneton, V, Mowat, C.G, Wilkinson, M, Rowland, P, Haslam, C, McBride, A, Homer, N.Z.M, Baily, J.E, Sharp, M.G.F, Garden, O.J, Hughes, J, Howie, S.E.M, Holmes, D, Liddle, J, Iredale, J.P. | | 登録日 | 2015-11-10 | | 公開日 | 2016-01-13 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (3.19 Å) | | 主引用文献 | Kynurenine-3-Monooxygenase Inhibition Prevents Multiple Organ Failure in Rodent Models of Acute Pancreatitis.
Nat.Med. (N.Y.), 22, 2016
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4BW1
 | | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | | 分子名称: | 1,2-ETHANEDIOL, 4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid, BROMODOMAIN-CONTAINING PROTEIN 4 | | 著者 | Chung, C, Mirguet, O, Lamotte, Y, Bamborough, P, Delannee, D, Bouillot, A, Gellibert, F, Krysa, G, Lewis, A, Witherington, J, Huet, P, Dudit, Y, Trottet, L, Nicodeme, E. | | 登録日 | 2013-06-29 | | 公開日 | 2013-09-11 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Chemmedchem, 9, 2014
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4BW3
 | | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | | 分子名称: | 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid, BROMODOMAIN-CONTAINING PROTEIN 4 | | 著者 | Chung, C, Mirguet, O, Lamotte, Y, Bamborough, P, Delannee, D, Bouillot, A, Gellibert, F, Krysa, G, Lewis, A, Witherington, J, Huet, P, Dudit, Y, Trottet, L, Nicodeme, E. | | 登録日 | 2013-06-29 | | 公開日 | 2013-09-11 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Chemmedchem, 9, 2014
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4BW4
 | | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | | 分子名称: | 7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(2-(trifluoromethoxy)phenyl)-1h-imidazo[4,5-c][1,5]naphthyridin-2(3h)-one, BROMODOMAIN-CONTAINING PROTEIN 4 | | 著者 | Chung, C, Mirguet, O, Lamotte, Y, Bamborough, P, Delannee, D, Bouillot, A, Gellibert, F, Krysa, G, Lewis, A, Witherington, J, Huet, P, Dudit, Y, Trottet, L, Nicodeme, E. | | 登録日 | 2013-06-29 | | 公開日 | 2013-09-11 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Chemmedchem, 9, 2014
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4BW2
 | | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | | 分子名称: | 1,2-ETHANEDIOL, 4-((2-(TERT-BUTYL)PHENYL)AMINO)-7-(3,5-dimethylisoxazol-4-yl)-1,8-naphthyridine-3-carboxylic acid, BROMODOMAIN-CONTAINING PROTEIN 4 | | 著者 | Chung, C, Mirguet, O, Lamotte, Y, Bamborough, P, Delannee, D, Bouillot, A, Gellibert, F, Krysa, G, Lewis, A, Witherington, J, Huet, P, Dudit, Y, Trottet, L, Nicodeme, E. | | 登録日 | 2013-06-29 | | 公開日 | 2013-09-11 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Chemmedchem, 9, 2014
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4UYF
 | | N-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) | | 分子名称: | 1,2-ETHANEDIOL, 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, BROMODOMAIN-CONTAINING PROTEIN 2, ... | | 著者 | Chung, C, Bamborough, P, Gosmini, R. | | 登録日 | 2014-08-31 | | 公開日 | 2014-10-08 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
J.Med.Chem., 57, 2014
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4UYH
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-((2R,4S)-2-methyl-4-(phenylamino)-6-(4-(piperidin-1-ylmethyl)phenyl)-3,4-dihydroquinolin-1(2H)-yl)ethanone | | 分子名称: | 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone, BROMODOMAIN-CONTAINING PROTEIN 2, DIMETHYL SULFOXIDE, ... | | 著者 | Chung, C, Bamborough, P, Gosmini, R. | | 登録日 | 2014-08-31 | | 公開日 | 2014-10-08 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
J.Med.Chem., 57, 2014
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4UYG
 | | C-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) | | 分子名称: | 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, BROMODOMAIN-CONTAINING PROTEIN 2, SULFATE ION | | 著者 | Chung, C, Bamborough, P, Gosmini, R. | | 登録日 | 2014-08-31 | | 公開日 | 2014-10-08 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
J.Med.Chem., 57, 2014
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6DML
 | | A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4 | | 分子名称: | 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid, Bromodomain-containing protein 4 | | 著者 | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | 登録日 | 2018-06-05 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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7AEL
 | | alpha 1-antitrypsin (C232S) complexed with GSK716 | | 分子名称: | Alpha-1-antitrypsin, SULFATE ION, ~{N}-[(1~{S},2~{R})-1-(3-fluoranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-1,3-dihydroindole-4-carboxamide | | 著者 | Chung, C. | | 登録日 | 2020-09-17 | | 公開日 | 2021-03-10 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Development of a small molecule that corrects misfolding and increases secretion of Z alpha 1 -antitrypsin.
Embo Mol Med, 13, 2021
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7NPL
 | | ALPHA-1 ANTITRYPSIN (C232S) COMPLEXED WITH cmpd 11 | | 分子名称: | Alpha-1-antitrypsin, GLYCEROL, N-((1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl)-2-oxoindoline-4-carboxamide | | 著者 | Chung, C. | | 登録日 | 2021-02-27 | | 公開日 | 2021-04-07 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | The development of highly potent and selective small molecule correctors of Z alpha 1 -antitrypsin misfolding.
Bioorg.Med.Chem.Lett., 41, 2021
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7NPK
 | | ALPHA-1 ANTITRYPSIN C232S COMPLEXED WITH CMPD3 | | 分子名称: | Alpha-1-antitrypsin, GLYCEROL, N-((1S,2R)-1-hydroxy-1-(o-tolyl)pentan-2-yl)-2-oxo-2,3-dihydrobenzo[d]oxazole-5-carboxamide | | 著者 | Chung, C. | | 登録日 | 2021-02-27 | | 公開日 | 2021-04-07 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | The development of highly potent and selective small molecule correctors of Z alpha 1 -antitrypsin misfolding.
Bioorg.Med.Chem.Lett., 41, 2021
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6SKB
 | | Crystal Structure of Human Kallikrein 6 (N217D/I218Y/K224R) in complex with GSK3496783A | | 分子名称: | 4-[(3~{R})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, 4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, GLYCEROL, ... | | 著者 | Thorpe, J.H. | | 登録日 | 2019-08-15 | | 公開日 | 2019-09-25 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | Design and development of a series of borocycles as selective, covalent kallikrein 5 inhibitors.
Bioorg.Med.Chem.Lett., 29, 2019
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6SKD
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6SKC
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5JAR
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5JAL
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5JAS
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5JAU
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5JAO
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5JAP
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5JAD
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5JAH
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5JAN
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5JAT
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