6A7B
| AKR1C3 complexed with new inhibitor with novel scaffold | Descriptor: | (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, Aldo-keto reductase family 1 member C3, DIMETHYLFORMAMIDE, ... | Authors: | Zheng, X, Zhao, Y, Zhang, H, Chen, Y. | Deposit date: | 2018-07-02 | Release date: | 2019-07-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors. Bioorg.Med.Chem., 26, 2018
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6GXK
| Crystal structure of Aldo-Keto Reductase 1C3 (AKR1C3) complexed with inhibitor. | Descriptor: | 1,2-ETHANEDIOL, 4-[[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]methyl]-1,2,5-oxadiazol-3-one, Aldo-keto reductase family 1 member C3, ... | Authors: | Goyal, P, Wahlgren, W.Y, Friemann, R. | Deposit date: | 2018-06-27 | Release date: | 2019-05-08 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Bioisosteres of Indomethacin as Inhibitors of Aldo-Keto Reductase 1C3. Acs Med.Chem.Lett., 10, 2019
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6CI1
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6CIA
| Crystal structure of aldo-keto reductase from Klebsiella pneumoniae in complex with NADPH. | Descriptor: | Aldo/keto reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Lipowska, J, Leung, E.S, Shabalin, I.G, Grabowski, M, Almo, S.C, Satchell, K.J, Joachimiak, A, Lewinski, K, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2018-02-23 | Release date: | 2018-03-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of of aldo-keto reductase from Klebsiella pneumoniae in complex with NADPH. to be published
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5ZCM
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5ZCI
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5Z6T
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5Z6U
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6F8O
| AKR1B1 at 3.45 MGy radiation dose. | Descriptor: | Aldose reductase, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Castellvi, A, Juanhuix, J. | Deposit date: | 2017-12-13 | Release date: | 2019-03-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Efficacy of aldose reductase inhibitors is affected by oxidative stress induced under X-ray irradiation. Sci Rep, 9, 2019
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6F84
| AKR1B1 at 2.55 MGy radiation dose. | Descriptor: | Aldose reductase, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Castellvi, A, Juanhuix, J. | Deposit date: | 2017-12-12 | Release date: | 2019-03-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Efficacy of aldose reductase inhibitors is affected by oxidative stress induced under X-ray irradiation. Sci Rep, 9, 2019
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6F81
| AKR1B1 at 0.75 MGy radiation dose. | Descriptor: | Aldose reductase, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Castellvi, A, Juanhuix, J. | Deposit date: | 2017-12-12 | Release date: | 2019-03-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.97 Å) | Cite: | Efficacy of aldose reductase inhibitors is affected by oxidative stress induced under X-ray irradiation. Sci Rep, 9, 2019
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6F82
| AKR1B1 at 1.65 MGy radiation dose. | Descriptor: | Aldose reductase, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Castellvi, A, Juanhuix, J. | Deposit date: | 2017-12-12 | Release date: | 2019-03-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Efficacy of aldose reductase inhibitors is affected by oxidative stress induced under X-ray irradiation. Sci Rep, 9, 2019
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6F7R
| AKR1B1 at 0.03 MGy radiation dose. | Descriptor: | Aldose reductase, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Castellvi, A, Juanhuix, J. | Deposit date: | 2017-12-11 | Release date: | 2019-03-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.92 Å) | Cite: | Efficacy of aldose reductase inhibitors is affected by oxidative stress induced under X-ray irradiation. Sci Rep, 9, 2019
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6F78
| Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: Application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid | Descriptor: | 4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one, Aldo-keto reductase family 1 member C3, CHLORIDE ION, ... | Authors: | Goyal, P, Wahlgren, W.Y, Friemann, R. | Deposit date: | 2017-12-07 | Release date: | 2018-04-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Potent and selective aldo-keto reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a bioisosteric scaffold hopping approach to flufenamic acid. Eur J Med Chem, 150, 2018
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6F2U
| Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid | Descriptor: | 3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Goyal, P, Wahlgren, W.Y, Friemann, R. | Deposit date: | 2017-11-27 | Release date: | 2018-04-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Potent and selective aldo-keto reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a bioisosteric scaffold hopping approach to flufenamic acid. Eur J Med Chem, 150, 2018
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5OUJ
| Crystal structure of human AKR1B1 complexed with NADP+ and compound 39 | Descriptor: | 2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | Deposit date: | 2017-08-24 | Release date: | 2018-05-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.96 Å) | Cite: | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase. Eur J Med Chem, 152, 2018
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5OUK
| Crystal structure of human AKR1B1 complexed with NADP+ and compound 41 | Descriptor: | 2-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | Deposit date: | 2017-08-24 | Release date: | 2018-05-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.959 Å) | Cite: | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase. Eur J Med Chem, 152, 2018
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5OU0
| Crystal structure of human AKR1B1 complexed with NADP+ and compound 37 | Descriptor: | 2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | Deposit date: | 2017-08-23 | Release date: | 2018-05-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase. Eur J Med Chem, 152, 2018
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5Y7N
| Crystal structure of AKR1B10 in complex with NADP+ and Androst-4-ene-3-beta-6-alpha-diol | Descriptor: | (3S,6S,8S,9S,10R,13S,14R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Hong, Z, Liping, Z, Cuiyun, L, Wei, Z. | Deposit date: | 2017-08-17 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural determinants for the inhibition of AKR1B10 by steroids To Be Published
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5WIE
| Crystal structure of a Kv1.2-2.1 chimera K+ channel V406W mutant in an inactivated state | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, POTASSIUM ION, ... | Authors: | Pau, V, Zhou, Y, Ramu, Y, Xu, Y, Lu, Z. | Deposit date: | 2017-07-19 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Crystal structure of an inactivated mutant mammalian voltage-gated K(+) channel. Nat. Struct. Mol. Biol., 24, 2017
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5UXF
| Crystal Structure of mouse RECON (AKR1C13) in complex with Cyclic di-AMP | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, Dihydrodiol dehydrogenase | Authors: | Luo, S, Tong, L. | Deposit date: | 2017-02-22 | Release date: | 2017-04-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.501 Å) | Cite: | Sensing of Bacterial Cyclic Dinucleotides by the Oxidoreductase RECON Promotes NF-kappa B Activation and Shapes a Proinflammatory Antibacterial State. Immunity, 46, 2017
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5M2F
| Crystal structure of human AKR1B10 complexed with NADP+ and the synthetic retinoid UVI2008 | Descriptor: | 1,2-ETHANEDIOL, 3-bromo-4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid, Aldo-keto reductase family 1 member B10, ... | Authors: | Ruiz, F.X, Cousido-Siah, A, Mitschler, A, Porte, S, Alvarez, S, Dominguez, M, Alvarez, R, de Lera, A.R, Pares, X, Farres, J, Podjarny, A. | Deposit date: | 2016-10-12 | Release date: | 2017-02-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.503 Å) | Cite: | Structural basis for the inhibition of AKR1B10 by the C3 brominated TTNPB derivative UVI2008. Chem. Biol. Interact., 276, 2017
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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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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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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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