3UGR
 
 | | AKR1C3 complex with indomethacin at pH 6.8 | | 分子名称: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, DIMETHYL SULFOXIDE, ... | | 著者 | Flanagan, J.U, Yosaatmadja, Y, Teague, R.M, Chai, M, Squire, C.J. | | 登録日 | 2011-11-02 | | 公開日 | 2012-08-15 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
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3UG8
 | | AKR1C3 complex with indomethacin at pH 7.5 | | 分子名称: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, INDOMETHACIN, ... | | 著者 | Flanagan, J.U, Yosaatmadja, Y, Teague, R.M, Chai, M, Squire, C.J. | | 登録日 | 2011-11-02 | | 公開日 | 2012-08-15 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
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3UFY
 | | AKR1C3 complex with R-naproxen | | 分子名称: | (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, ... | | 著者 | Squire, C.J, Flanagan, J.U, Yosaatmadja, Y, Teague, R.M, Chai, M. | | 登録日 | 2011-11-01 | | 公開日 | 2012-08-15 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
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3R94
 | | AKR1C3 complex with flurbiprofen | | 分子名称: | (2R)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, ... | | 著者 | Yosaatmadja, Y, Teague, R.M, Flanagan, J.U, Squire, C.J. | | 登録日 | 2011-03-24 | | 公開日 | 2012-05-02 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.013 Å) | | 主引用文献 | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
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3R58
 | | AKR1C3 complex with naproxen | | 分子名称: | (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, ... | | 著者 | Yosaatmadja, Y, Teague, R.M, Flanagan, J.U, Squire, C.J. | | 登録日 | 2011-03-18 | | 公開日 | 2012-03-28 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
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3R6I
 | | AKR1C3 complex with meclofenamic acid | | 分子名称: | 1,2-ETHANEDIOL, 2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid, Aldo-keto reductase family 1 member C3, ... | | 著者 | Yosaatmadja, Y, Teague, R.M, Flanagan, J.U, Squire, C.J. | | 登録日 | 2011-03-21 | | 公開日 | 2012-05-02 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
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3R8H
 | | AKR1C3 complex with zomepirac | | 分子名称: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Yosaatmadja, Y, Teague, R.M, Flanagan, J.U, Squire, C.J. | | 登録日 | 2011-03-24 | | 公開日 | 2012-05-02 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
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3R8G
 | | AKR1C3 complex with ibuprofen | | 分子名称: | (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, ... | | 著者 | Yosaatmadja, Y, Teague, R.M, Flanagan, J.U, Squire, C.J. | | 登録日 | 2011-03-24 | | 公開日 | 2012-05-02 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.799 Å) | | 主引用文献 | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
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3R7M
 | | AKR1C3 complex with sulindac | | 分子名称: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Yosaatmadja, Y, Teague, R.M, Flanagan, J.U, Squire, C.J. | | 登録日 | 2011-03-22 | | 公開日 | 2012-05-02 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
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4HMN
 | | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with (4-(4-Chlorophenyl)piperazin-1-yl)(morpholino)methanone (24) | | 分子名称: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Turnbull, A.P, Flanagan, J.U, Atwell, G.J, Heinrich, D.M, Jamieson, S.M.F, Brooke, D.G, Silva, S, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Denny, W.A. | | 登録日 | 2012-10-18 | | 公開日 | 2013-11-13 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Morpholylureas are a new class of potent and selective inhibitors of the type 5 17-beta-hydroxysteroid dehydrogenase (AKR1C3).
Bioorg.Med.Chem., 22, 2014
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4FAM
 | | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 3-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid (17) | | 分子名称: | 1,2-ETHANEDIOL, 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid, Aldo-keto reductase family 1 member C3, ... | | 著者 | Turnbull, A.P, Jamieson, S.M.F, Brooke, D.G, Heinrich, D, Atwell, G.J, Silva, S, Hamilton, E.J, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Flanagan, J.U, Denny, W.A. | | 登録日 | 2012-05-22 | | 公開日 | 2012-10-10 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3
J.Med.Chem., 55, 2012
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4DZ5
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4ZAU
 | | AZD9291 complex with wild type EGFR | | 分子名称: | Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide | | 著者 | Squire, C.J, Yosaatmadja, Y, Flanagan, J.U, McKeage, M. | | 登録日 | 2015-04-14 | | 公開日 | 2015-11-11 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Binding mode of the breakthrough inhibitor AZD9291 to epidermal growth factor receptor revealed.
J.Struct.Biol., 192, 2015
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4WRG
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4WRH
 | | AKR1C3 complexed with breakdown product of N-(tert-butyl)-2-(2-chloro-4-(((3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)amino)methyl)-6-methoxyphenoxy)acetamide | | 分子名称: | 1,2-ETHANEDIOL, 2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide, 5-methyl-4H-1,2,4-triazole-3-thiol, ... | | 著者 | Squire, C.J, Flanagan, J.U, Yosaatmadja, Y. | | 登録日 | 2014-10-24 | | 公開日 | 2014-11-05 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Breakdown product of N-(tert-butyl)-2-(2-chloro-4-(((3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)amino)methyl)-6-methoxyphenoxy)acetamide trapped in active site of AKR1C3
To Be Published
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1WNH
 | | Crystal structure of mouse Latexin (tissue carboxypeptidase inhibitor) | | 分子名称: | Latexin | | 著者 | Aagaard, A, Listwan, P, Cowieson, N, Huber, T, Ravasi, T, Wells, C.A, Flanagan, J.U, Hume, D.A, Kobe, B, Martin, J.L. | | 登録日 | 2004-08-04 | | 公開日 | 2005-02-15 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | An Inflammatory Role for the Mammalian Carboxypeptidase Inhibitor Latexin: Relationship to Cystatins and the Tumor Suppressor TIG1
Structure, 13, 2005
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4JQ2
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4JQ3
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4JQ4
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4JTR
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4JQ1
 | | AKR1C2 complex with naproxen | | 分子名称: | (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C2, ... | | 著者 | Yosaatmadja, Y, Flanagan, J.U, Squire, C.J. | | 登録日 | 2013-03-19 | | 公開日 | 2014-04-02 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
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3UWE
 | | AKR1C3 complexed with 3-phenoxybenzoic acid | | 分子名称: | 1,2-ETHANEDIOL, 3-phenoxybenzoic acid, Aldo-keto reductase family 1 member C3, ... | | 著者 | Jackson, V.J, Yosaatmadja, Y, Flanagan, J.U, Squire, C.J. | | 登録日 | 2011-12-01 | | 公開日 | 2012-04-04 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | Structure of AKR1C3 with 3-phenoxybenzoic acid bound
Acta Crystallogr.,Sect.F, 68, 2012
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4FAL
 | | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 3-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)-N-methylbenzamide (80) | | 分子名称: | 1,2-ETHANEDIOL, 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide, Aldo-keto reductase family 1 member C3, ... | | 著者 | Turnbull, A.P, Jamieson, S.M.F, Brooke, D.G, Heinrich, D, Atwell, G.J, Silva, S, Hamilton, E.J, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Flanagan, J.U, Denny, W.A. | | 登録日 | 2012-05-22 | | 公開日 | 2012-10-10 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3
J.Med.Chem., 55, 2012
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4FA3
 | | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with (R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid (86) | | 分子名称: | (3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, ACETATE ION, ... | | 著者 | Turnbull, A.P, Jamieson, S.M.F, Brooke, D.G, Heinrich, D, Atwell, G.J, Silva, S, Hamilton, E.J, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Flanagan, J.U, Denny, W.A. | | 登録日 | 2012-05-21 | | 公開日 | 2012-10-10 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3
J.Med.Chem., 55, 2012
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4H7C
 | | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 1-{4-[(2-methyl-1-piperidinyl)sulfonyl]phenyl}-2-pyrrolidinone | | 分子名称: | 1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Turnbull, A.P, Heinrich, D, Jamieson, S.M.F, Flanagan, J.U, Silva, S, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Denny, W.A. | | 登録日 | 2012-09-20 | | 公開日 | 2013-03-20 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Synthesis and structure-activity relationships for 1-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-ones as novel non-carboxylate inhibitors of the aldo-keto reductase enzyme AKR1C3.
Eur.J.Med.Chem., 62C, 2013
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