3P2V
| Novel Benzothiazepine Inhibitor in Complex with human Aldose Reductase | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid | Authors: | Koch, C, Heine, A, Klebe, G. | Deposit date: | 2010-10-04 | Release date: | 2011-08-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase Biochim.Biophys.Acta, 1810, 2011
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3Q67
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3ONB
| Bond breakage and relocation of a covalently bound bromine of IDD594 in a complex with hAR T113A mutant after extensive radiation dose | Descriptor: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | Authors: | Koch, C, Heine, A, Klebe, G. | Deposit date: | 2010-08-28 | Release date: | 2011-08-17 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Radiation damage reveals promising interaction position J.SYNCHROTRON RADIAT., 18, 2011
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3QKZ
| Crystal structure of mutant His269Arg AKR1B14 | Descriptor: | Aldo-keto reductase family 1, member B7, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Sundaram, K, El-Kabbani, O. | Deposit date: | 2011-02-02 | Release date: | 2012-02-29 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Structure of the His269Arg mutant of the rat aldose reductase-like protein AKR1B14 complexed with NADPH. Acta Crystallogr.,Sect.F, 68, 2012
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3R58
| AKR1C3 complex with naproxen | Descriptor: | (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, ... | Authors: | Yosaatmadja, Y, Teague, R.M, Flanagan, J.U, Squire, C.J. | Deposit date: | 2011-03-18 | Release date: | 2012-03-28 | Last modified: | 2024-02-21 | 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
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3NTY
| Crystal structure of AKR1C1 in complex with NADP and 5-Phenyl,3-chlorosalicylic acid | Descriptor: | 5-chloro-4-hydroxybiphenyl-3-carboxylic acid, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Dhagat, U, El-Kabbani, O. | Deposit date: | 2010-07-06 | Release date: | 2011-04-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Probing the inhibitor selectivity pocket of human 20 alpha-hydroxysteroid dehydrogenase (AKR1C1) with X-ray crystallography and site-directed mutagenesis Bioorg.Med.Chem.Lett., 21, 2011
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3R43
| AKR1C3 complexed with mefenamic acid | Descriptor: | 1,2-ETHANEDIOL, 2-[(2,3-DIMETHYLPHENYL)AMINO]BENZOIC ACID, Aldo-keto reductase family 1 member C3, ... | Authors: | Squire, C.J, Teague, R.M, Yosaatmadja, L. | Deposit date: | 2011-03-17 | Release date: | 2012-03-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 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 | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Yosaatmadja, Y, Teague, R.M, Flanagan, J.U, Squire, C.J. | Deposit date: | 2011-03-22 | Release date: | 2012-05-02 | Last modified: | 2023-09-13 | 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
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3ONC
| Bond breakage and relocation of a covalently bound bromine of IDD594 in a complex with hAR T113A mutant after moderate radiation dose | Descriptor: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | Authors: | Koch, C, Heine, A, Klebe, G. | Deposit date: | 2010-08-28 | Release date: | 2011-08-17 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | Radiation damage reveals promising interaction position J.SYNCHROTRON RADIAT., 18, 2011
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3Q65
| Human Aldose Reductase in Complex with NADP+ in Space Group P212121 | Descriptor: | Aldose reductase, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Sawaya, M.R, Cascio, D, Balendiran, G.K. | Deposit date: | 2010-12-30 | Release date: | 2011-01-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | The role of Cys-298 in aldose reductase function. J.Biol.Chem., 286, 2011
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3R6I
| AKR1C3 complex with meclofenamic acid | Descriptor: | 1,2-ETHANEDIOL, 2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid, Aldo-keto reductase family 1 member C3, ... | Authors: | Yosaatmadja, Y, Teague, R.M, Flanagan, J.U, Squire, C.J. | Deposit date: | 2011-03-21 | Release date: | 2012-05-02 | Last modified: | 2024-02-21 | 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
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3R8G
| AKR1C3 complex with ibuprofen | Descriptor: | (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, ... | Authors: | Yosaatmadja, Y, Teague, R.M, Flanagan, J.U, Squire, C.J. | Deposit date: | 2011-03-24 | Release date: | 2012-05-02 | Last modified: | 2023-09-13 | 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
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3R8H
| AKR1C3 complex with zomepirac | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Yosaatmadja, Y, Teague, R.M, Flanagan, J.U, Squire, C.J. | Deposit date: | 2011-03-24 | Release date: | 2012-05-02 | Last modified: | 2023-09-13 | 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
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3R94
| AKR1C3 complex with flurbiprofen | Descriptor: | (2R)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, ... | Authors: | Yosaatmadja, Y, Teague, R.M, Flanagan, J.U, Squire, C.J. | Deposit date: | 2011-03-24 | Release date: | 2012-05-02 | Last modified: | 2023-09-13 | 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
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3RX4
| Crystal Structure of Human Aldose Reductase complexed with Sulindac Sulfide | Descriptor: | 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Zheng, X, Chen, J, Luo, H, Hu, X. | Deposit date: | 2011-05-10 | Release date: | 2011-11-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The molecular basis for inhibition of sulindac and its metabolites towards human aldose reductase. Febs Lett., 586, 2012
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3O3R
| Crystal Structure of AKR1B14 in complex with NADP | Descriptor: | Aldo-keto reductase family 1, member B7, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Sundaram, K, Dhagat, U, El-Kabbani, O. | Deposit date: | 2010-07-26 | Release date: | 2011-01-19 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Structure of rat aldose reductase-like protein AKR1B14 holoenzyme: Probing the role of His269 in coenzyme binding by site-directed mutagenesis Bioorg.Med.Chem.Lett., 21, 2011
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3RX2
| Crystal Structure of Human Aldose Reductase Complexed with Sulindac Sulfone | Descriptor: | 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Zheng, X, Chen, J, Luo, H, Hu, X. | Deposit date: | 2011-05-10 | Release date: | 2011-11-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The molecular basis for inhibition of sulindac and its metabolites towards human aldose reductase Febs Lett., 586, 2012
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3RX3
| Crystal Structure of Human Aldose Reductase Complexed with Sulindac | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid | Authors: | Zheng, X, Chen, J, Luo, H, Hu, X. | Deposit date: | 2011-05-10 | Release date: | 2011-11-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The molecular basis for inhibition of sulindac and its metabolites towards human aldose reductase. Febs Lett., 586, 2012
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3S3G
| Crystal Structure of Human Aldose Reductase Complexed with Tolmetin | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Tolmetin | Authors: | Zheng, X, Chen, J, Luo, H, Hu, X. | Deposit date: | 2011-05-18 | Release date: | 2012-04-04 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The molecular basis for inhibition of sulindac and its metabolites towards human aldose reductase. Febs Lett., 586, 2012
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3LQG
| Human aldose reductase mutant T113A complexed with IDD388 | Descriptor: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, BROMIDE ION, ... | Authors: | Koch, C, Heine, A, Klebe, G. | Deposit date: | 2010-02-09 | Release date: | 2010-12-15 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors J.Mol.Biol., 406, 2011
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3LBO
| Human aldose reductase mutant T113C complexed with IDD594 | Descriptor: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | Authors: | Koch, C, Heine, A, Klebe, G. | Deposit date: | 2010-01-08 | Release date: | 2010-12-15 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors J.Mol.Biol., 406, 2011
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3LN3
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3LEN
| Human Aldose Reductase mutant T113S complexed with Zopolrestat | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Koch, C, Heine, A, Klebe, G. | Deposit date: | 2010-01-15 | Release date: | 2011-01-19 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase Biochim.Biophys.Acta, 1810, 2011
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3LQL
| Human Aldose Reductase mutant T113A complexed with IDD 594 | Descriptor: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | Authors: | Koch, C, Heine, A, Klebe, G. | Deposit date: | 2010-02-09 | Release date: | 2010-12-15 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors J.Mol.Biol., 406, 2011
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3LZ3
| Human aldose reductase mutant T113S complexed with IDD388 | Descriptor: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, BROMIDE ION, ... | Authors: | Koch, C, Heine, A, Klebe, G. | Deposit date: | 2010-03-01 | Release date: | 2010-12-15 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors J.Mol.Biol., 406, 2011
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