Author results

3UG8
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AKR1C3 COMPLEX WITH INDOMETHACIN AT PH 7.5
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, INDOMETHACIN, ...
Authors:Flanagan, J.U., Yosaatmadja, Y., Teague, R.M., Chai, M., Squire, C.J.
Deposit date:2011-11-02
Release date:2012-08-15
Last modified:2014-11-05
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
3UGR
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AKR1C3 COMPLEX WITH INDOMETHACIN AT PH 6.8
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, INDOMETHACIN, ...
Authors:Flanagan, J.U., Yosaatmadja, Y., Teague, R.M., Chai, M., Squire, C.J.
Deposit date:2011-11-02
Release date:2012-08-15
Last modified:2014-11-05
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
3R58
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AKR1C3 COMPLEX WITH NAPROXEN
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid, ...
Authors:Yosaatmadja, Y., Teague, R.M., Flanagan, J.U., Squire, C.J.
Deposit date:2011-03-18
Release date:2012-03-28
Last modified:2014-11-05
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
3R6I
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AKR1C3 COMPLEX WITH MECLOFENAMIC ACID
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid, ...
Authors:Yosaatmadja, Y., Teague, R.M., Flanagan, J.U., Squire, C.J.
Deposit date:2011-03-21
Release date:2012-05-02
Last modified:2014-11-05
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
3R7M
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AKR1C3 COMPLEX WITH SULINDAC
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid, ...
Authors:Yosaatmadja, Y., Teague, R.M., Flanagan, J.U., Squire, C.J.
Deposit date:2011-03-22
Release date:2012-05-02
Last modified:2014-11-05
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
3R8G
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AKR1C3 COMPLEX WITH IBUPROFEN
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid, ...
Authors:Yosaatmadja, Y., Teague, R.M., Flanagan, J.U., Squire, C.J.
Deposit date:2011-03-24
Release date:2012-05-02
Last modified:2014-11-05
Method:X-RAY DIFFRACTION (1.799 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
3R8H
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AKR1C3 COMPLEX WITH ZOMEPIRAC
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid, ...
Authors:Yosaatmadja, Y., Teague, R.M., Flanagan, J.U., Squire, C.J.
Deposit date:2011-03-24
Release date:2012-05-02
Last modified:2014-11-05
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
3R94
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AKR1C3 COMPLEX WITH FLURBIPROFEN
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (2R)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid, ...
Authors:Yosaatmadja, Y., Teague, R.M., Flanagan, J.U., Squire, C.J.
Deposit date:2011-03-24
Release date:2012-05-02
Last modified:2014-11-05
Method:X-RAY DIFFRACTION (2.013 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
3UFY
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AKR1C3 COMPLEX WITH R-NAPROXEN
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid, ...
Authors:Squire, C.J., Flanagan, J.U., Yosaatmadja, Y., Teague, R.M., Chai, M.
Deposit date:2011-11-01
Release date:2012-08-15
Last modified:2014-03-26
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
4HMN
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CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 5 IN COMPLEX WITH (4-(4-CHLOROPHENYL)PIPERAZIN-1-YL)(MORPHOLINO)METHANONE (24)
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone, ...
Authors: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.
Deposit date:2012-10-18
Release date:2013-11-13
Last modified:2014-02-26
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Morpholylureas are a new class of potent and selective inhibitors of the type 5 17-beta-hydroxysteroid dehydrogenase (AKR1C3).
Bioorg.Med.Chem., 22, 2014
1WNH
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CRYSTAL STRUCTURE OF MOUSE LATEXIN (TISSUE CARBOXYPEPTIDASE INHIBITOR)
Descriptor:Latexin
Authors:Aagaard, A., Listwan, P., Cowieson, N., Huber, T., Ravasi, T., Wells, C.A., Flanagan, J.U., Hume, D.A., Kobe, B., Martin, J.L.
Deposit date:2004-08-04
Release date:2005-02-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:An Inflammatory Role for the Mammalian Carboxypeptidase Inhibitor Latexin: Relationship to Cystatins and the Tumor Suppressor TIG1
Structure, 13, 2005
3UWE
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AKR1C3 COMPLEXED WITH 3-PHENOXYBENZOIC ACID
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-phenoxybenzoic acid, ...
Authors:Jackson, V.J., Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.
Deposit date:2011-12-01
Release date:2012-04-04
Last modified:2014-03-05
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Structure of AKR1C3 with 3-phenoxybenzoic acid bound
Acta Crystallogr.,Sect.F, 68, 2012
4DZ5
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W227F ACTIVE SITE MUTANT OF AKR1C3
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 1,2-ETHANEDIOL, ...
Authors:Squire, C.J., Yosaatmadja, Y., Flanagan, J.U.
Deposit date:2012-02-29
Release date:2013-03-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Validating PR-104A binding to AKR1C3
To be Published
4FA3
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CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 5 IN COMPLEX WITH (R)-1-(NAPHTHALEN-2-YLSULFONYL)PIPERIDINE-3-CARBOXYLIC ACID (86)
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid, ...
Authors: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.
Deposit date:2012-05-21
Release date:2012-10-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite: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
4FAL
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CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 5 IN COMPLEX WITH 3-((3,4-DIHYDROISOQUINOLIN-2(1H)-YL)SULFONYL)-N-METHYLBENZAMIDE (80)
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide, ...
Authors: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.
Deposit date:2012-05-22
Release date:2012-10-10
Method:X-RAY DIFFRACTION (2 Å)
Cite: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
4FAM
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CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 5 IN COMPLEX WITH 3-((3,4-DIHYDROISOQUINOLIN-2(1H)-YL)SULFONYL)BENZOIC ACID (17)
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid, ...
Authors: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.
Deposit date:2012-05-22
Release date:2012-10-10
Method:X-RAY DIFFRACTION (2 Å)
Cite: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
4H7C
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CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 5 IN COMPLEX WITH 1-{4-[(2-METHYL-1-PIPERIDINYL)SULFONYL]PHENYL}-2-PYRROLIDINONE
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one
Authors: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.
Deposit date:2012-09-20
Release date:2013-03-20
Method:X-RAY DIFFRACTION (1.97 Å)
Cite: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
4JQ1
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AKR1C2 COMPLEX WITH NAPROXEN
Descriptor:Aldo-keto reductase family 1 member C2, (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.
Deposit date:2013-03-19
Release date:2014-04-02
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
4JQ2
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AKR1C2 COMPLEX WITH SULINDAC
Descriptor:Aldo-keto reductase family 1 member C2, [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.
Deposit date:2013-03-19
Release date:2014-04-02
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
4JQ3
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AKR1C2 COMPLEX WITH ZOMEPIRAC
Descriptor:Aldo-keto reductase family 1 member C2, [5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.
Deposit date:2013-03-19
Release date:2014-04-02
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
4JQ4
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AKR1C2 COMPLEX WITH INDOMETHACIN
Descriptor:Aldo-keto reductase family 1 member C2, INDOMETHACIN, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.
Deposit date:2013-03-19
Release date:2014-04-02
Last modified:2014-10-15
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
4JQA
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AKR1C2 COMPLEX WITH MEFENAMIC ACID
Descriptor:Aldo-keto reductase family 1 member C2, 2-[(2,3-DIMETHYLPHENYL)AMINO]BENZOIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.
Deposit date:2013-03-20
Release date:2014-04-02
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
4JTQ
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AKR1C2 COMPLEX WITH FLURBIPROFEN
Descriptor:Aldo-keto reductase family 1 member C2, FLURBIPROFEN, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.
Deposit date:2013-03-24
Release date:2014-04-02
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural basis of NSAID selectivity for the AKR1C family
To be Published
4JTR
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AKR1C2 COMPLEX WITH IBUPROFEN
Descriptor:Aldo-keto reductase family 1 member C2, IBUPROFEN, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.
Deposit date:2013-03-24
Release date:2014-04-02
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structural basis of NSAID selectivity for the AKR1C family
To be Published
4WRG
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1.9 ANGSTROM STRUCTURE OF EGFR KINASE DOMAIN
Descriptor:Epidermal growth factor receptor, SODIUM ION, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID
Authors:Squire, C.J., Yosaatmadja, Y., Flanagan, J.U., McKeage, M.
Deposit date:2014-10-23
Release date:2014-11-05
Last modified:2015-02-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:1.9 angstrom structure of EGFR kinase domain
To Be Published
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