5T79
 
 | | X-Ray Crystal Structure of a Novel Aldo-keto Reductases for the Biocatalytic Conversion of 3-hydroxybutanal to 1,3-butanediol | | Descriptor: | Aldo-keto Reductase, OXIDOREDUCTASE, CHLORIDE ION, ... | | Authors: | Brunzelle, J.S, Wawrzak, Z, Evdokimova, E, Kudritska, M, Savchenko, A, Yakunin, A.F, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-09-02 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structural and biochemical studies of novel aldo-keto reductases for the biocatalytic conversion of 3-hydroxybutanal to 1,3-butanediol.
Appl. Environ. Microbiol., 2017
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5HNU
 | | Crystal Structure of AKR1C3 complexed with octyl gallate | | Descriptor: | Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, octyl 3,4,5-trihydroxybenzoate | | Authors: | Li, C, Zhao, Y, Zhang, H, Hu, X. | | Deposit date: | 2016-01-18 | | Release date: | 2017-01-25 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of AKR1C3 complexed with octyl gallte
To Be Published
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5KET
 | | Structure of the aldo-keto reductase from Coptotermes gestroi | | Descriptor: | Aldo-keto reductase 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Liberato, M.L, Campos, B.M, Tramontina, R, Squina, F.M. | | Deposit date: | 2016-06-10 | | Release date: | 2017-01-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | The Coptotermes gestroi aldo-keto reductase: a multipurpose enzyme for biorefinery applications.
Biotechnol Biofuels, 10, 2017
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5JH1
 | | Crystal structure of the apo form of AKR4C7 from maize | | Descriptor: | Aldose reductase, AKR4C7 | | Authors: | Giuseppe, P.O, Santos, M.L, Sousa, S.M, Koch, K.E, Yunes, J.A, Aparicio, R, Murakami, M.T. | | Deposit date: | 2016-04-20 | | Release date: | 2016-11-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | A comparative structural analysis reveals distinctive features of co-factor binding and substrate specificity in plant aldo-keto reductases.
Biochem.Biophys.Res.Commun., 474, 2016
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5JH2
 | | Crystal structure of the holo form of AKR4C7 from maize | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-2'-5'-DIPHOSPHATE, Aldose reductase, ... | | Authors: | Giuseppe, P.O, Santos, M.L, Sousa, S.M, Koch, K.E, Yunes, J.A, Aparicio, R, Murakami, M.T. | | Deposit date: | 2016-04-20 | | Release date: | 2016-11-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | A comparative structural analysis reveals distinctive features of co-factor binding and substrate specificity in plant aldo-keto reductases.
Biochem.Biophys.Res.Commun., 474, 2016
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5LIY
 | | Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor MK204 | | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Fanfrlik, J, Kamlar, M, Vesely, J, Hobza, P, Podjarny, A. | | Deposit date: | 2016-07-15 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | IDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 Inhibitors.
Acs Chem.Biol., 11, 2016
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5HA7
 | | Human Aldose Reductase in Complex with NADP+ and WY14643 in Space Group P212121 | | Descriptor: | 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Sawaya, M.R, Cascio, D, Balendiran, G.K. | | Deposit date: | 2015-12-30 | | Release date: | 2016-09-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Characterization of WY 14,643 and its Complex with Aldose Reductase.
Sci Rep, 6, 2016
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5DAN
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5LIK
 | | Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor MK181 | | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Fanfrlik, J, Kamlar, M, Vesely, J, Hobza, P, Podjarny, A. | | Deposit date: | 2016-07-14 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | IDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 Inhibitors.
Acs Chem.Biol., 11, 2016
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5LIX
 | | Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor MK184 | | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Fanfrlik, J, Kamlar, M, Vesely, J, Hobza, P, Podjarny, A. | | Deposit date: | 2016-07-15 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | IDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 Inhibitors.
Acs Chem.Biol., 11, 2016
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5LIU
 | | Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor IDD388 | | Descriptor: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, ... | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Fanfrlik, J, Kamlar, M, Vesely, J, Hobza, P, Podjarny, A. | | Deposit date: | 2016-07-15 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | IDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 Inhibitors.
Acs Chem.Biol., 11, 2016
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5LIW
 | | Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor MK319 | | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Fanfrlik, J, Kamlar, M, Vesely, J, Hobza, P, Podjarny, A. | | Deposit date: | 2016-07-15 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | IDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 Inhibitors.
Acs Chem.Biol., 11, 2016
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4YU1
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4YS1
 | | Human Aldose Reductase complexed with a ligand with an IDD structure (2) at 1.07 A. | | Descriptor: | 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Rechlin, C, Heine, A, Klebe, G. | | Deposit date: | 2015-03-16 | | Release date: | 2016-03-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Price for Opening the Transient Specificity Pocket in Human Aldose Reductase upon Ligand Binding: Structural, Thermodynamic, Kinetic, and Computational Analysis.
ACS Chem. Biol., 12, 2017
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4XO7
 | | Crystal structure of human 3-alpha hydroxysteroid dehydrogenase type 3 in complex with NADP+, 5alpha-androstan-3,17-dione and (3beta, 5alpha)-3-hydroxyandrostan-17-one | | Descriptor: | 4-ANDROSTENE-3-17-DIONE, Aldo-keto reductase family 1 member C2, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Zhang, B, Hu, X.-J, Lin, S.-X. | | Deposit date: | 2015-01-16 | | Release date: | 2016-02-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Human 3 alpha-hydroxysteroid dehydrogenase type 3: structural clues of 5 alpha-DHT reverse binding and enzyme down-regulation decreasing MCF7 cell growth.
Biochem.J., 473, 2016
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4XO6
 | | Crystal structure of human 3-alpha hydroxysteroid dehydrogenase type 3 in complex with NADP+, 5alpha-androstan-3,17-dione and (3beta, 5alpha)-3-hydroxyandrostan-17-one | | Descriptor: | (3Beta,5alpha)-3-Hydroxyandrostan-17-one, 1,2-ETHANEDIOL, 5ALPHA-ANDROSTAN-3,17-DIONE, ... | | Authors: | Zhang, B, Hu, X.-J, Lin, S.-X. | | Deposit date: | 2015-01-16 | | Release date: | 2016-02-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Human 3 alpha-hydroxysteroid dehydrogenase type 3: structural clues of 5 alpha-DHT reverse binding and enzyme down-regulation decreasing MCF7 cell growth.
Biochem.J., 473, 2016
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4YVP
 | | Crystal Structure of AKR1C1 complexed with glibenclamide | | Descriptor: | 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zhao, Y, Zheng, X, Zhang, H, Hu, X. | | Deposit date: | 2015-03-20 | | Release date: | 2015-11-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | In vitro inhibition of AKR1Cs by sulphonylureas and the structural basis
Chem.Biol.Interact., 240, 2015
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4YVX
 | | Crystal structure of AKR1C3 complexed with glimepiride | | Descriptor: | 3-ethyl-4-methyl-N-[2-(4-{[(cis-4-methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrole-1-car boxamide, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zhao, Y, Zheng, X, Zhang, H, Hu, X. | | Deposit date: | 2015-03-20 | | Release date: | 2015-11-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | In vitro inhibition of AKR1Cs by sulphonylureas and the structural basis
Chem.Biol.Interact., 240, 2015
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4YVV
 | | Crystal structure of AKR1C3 complexed with glibenclamide | | Descriptor: | 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zhao, Y, Zheng, X, Zhang, H, Hu, X. | | Deposit date: | 2015-03-20 | | Release date: | 2015-11-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | In vitro inhibition of AKR1Cs by sulphonylureas and the structural basis
Chem.Biol.Interact., 240, 2015
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4ZFC
 | | Crystal structure of AKR1C3 complexed with glicazide | | Descriptor: | Aldo-keto reductase family 1 member C3, N-[(3aR,6aS)-hexahydrocyclopenta[c]pyrrol-2(1H)-ylcarbamoyl]-4-methylbenzenesulfonamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zhao, Y, Zhrng, X, Hu, X. | | Deposit date: | 2015-04-21 | | Release date: | 2015-11-25 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | In vitro inhibition of AKR1Cs by sulphonylureas and the structural basis
Chem.Biol.Interact., 240, 2015
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4XZM
 | | Crystal structure of the methylated wild-type AKR1B10 holoenzyme | | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Podjarny, A. | | Deposit date: | 2015-02-04 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
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4RPQ
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4XZH
 | | Crystal structure of human Aldose Reductase complexed with NADP+ and JF0048 | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A. | | Deposit date: | 2015-02-04 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
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4XZI
 | | Crystal structure of human Aldose Reductase complexed with NADP+ and JF0049 | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyrimidin-1(2H)-yl]acetic acid | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A. | | Deposit date: | 2015-02-04 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
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4XZN
 | | Crystal structure of the methylated K125R/V301L AKR1B10 Holoenzyme | | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Podjarny, A. | | Deposit date: | 2015-02-04 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
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