4QXI
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![BU of 4qxi by Molmil](/molmil-images/mine/4qxi) | Crystal structure of human AR complexed with NADP+ and AK198 | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-amino-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Hobza, P, Podjarny, A.D. | Deposit date: | 2014-07-21 | Release date: | 2015-07-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (0.867 Å) | Cite: | The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition. Acs Chem.Biol., 10, 2015
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4ICC
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![BU of 4icc by Molmil](/molmil-images/mine/4icc) | Crystal structure of human AKR1B10 complexed with NADP+ and JF0064 | Descriptor: | 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Porte, S, de Lera, A.R, Martin, M.J, de la Fuente, J.A, Klebe, G, Farres, J, Pares, X, Podjarny, A. | Deposit date: | 2012-12-10 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.752 Å) | Cite: | Identification of a novel polyfluorinated compound as a lead to inhibit the human enzymes aldose reductase and AKR1B10: structure determination of both ternary complexes and implications for drug design. Acta Crystallogr.,Sect.D, 70, 2014
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4IE1
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![BU of 4ie1 by Molmil](/molmil-images/mine/4ie1) | Crystal structure of human Arginase-1 complexed with inhibitor 1h | Descriptor: | Arginase-1, MANGANESE (II) ION, [(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-) | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Beckett, P, Van Zandt, M.C, Ji, M.K, Whitehouse, D, Ryder, T, Jagdmann, E, Andreoli, M, Mazur, A, Padmanilayam, M, Schroeter, H, Golebiowski, A, Podjarny, A. | Deposit date: | 2012-12-13 | Release date: | 2013-03-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.0006 Å) | Cite: | 2-Substituted-2-amino-6-boronohexanoic acids as arginase inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4IE3
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![BU of 4ie3 by Molmil](/molmil-images/mine/4ie3) | Crystal structure of human Arginase-2 complexed with inhbitor 1o | Descriptor: | Arginase-2, mitochondrial, BENZAMIDINE, ... | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Beckett, P, Van Zandt, M.C, Ji, M.K, Whitehouse, D, Ryder, T, Jagdmann, E, Andreoli, M, Mazur, A, Padmanilayam, M, Schroeter, H, Golebiowski, A, Podjarny, A. | Deposit date: | 2012-12-13 | Release date: | 2013-03-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3522 Å) | Cite: | 2-Substituted-2-amino-6-boronohexanoic acids as arginase inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4IGS
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![BU of 4igs by Molmil](/molmil-images/mine/4igs) | Crystal structure of human Aldose Reductase complexed with NADP+ and JF0064 | Descriptor: | 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Porte, S, de Lera, A.R, Martin, M.J, de la Fuente, J.A, Klebe, G, Farres, J, Pares, X, Podjarny, A. | Deposit date: | 2012-12-18 | Release date: | 2014-03-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.85 Å) | Cite: | Identification of a novel polyfluorinated compound as a lead to inhibit the human enzymes aldose reductase and AKR1B10: structure determination of both ternary complexes and implications for drug design. Acta Crystallogr.,Sect.D, 70, 2014
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4IE2
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![BU of 4ie2 by Molmil](/molmil-images/mine/4ie2) | Crystal structure of human Arginase-2 complexed with inhibitor 1h | Descriptor: | Arginase-2, mitochondrial, BENZAMIDINE, ... | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Beckett, P, Van Zandt, M.C, Ji, M.K, Whitehouse, D, Ryder, T, Jagdmann, E, Andreoli, M, Mazur, A, Padmanilayam, M, Schroeter, H, Golebiowski, A, Podjarny, A. | Deposit date: | 2012-12-13 | Release date: | 2013-03-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2082 Å) | Cite: | 2-Substituted-2-amino-6-boronohexanoic acids as arginase inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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5OUK
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![BU of 5ouk by Molmil](/molmil-images/mine/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
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![BU of 5ou0 by Molmil](/molmil-images/mine/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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5OUJ
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![BU of 5ouj by Molmil](/molmil-images/mine/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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5LIK
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![BU of 5lik by Molmil](/molmil-images/mine/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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5LIY
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![BU of 5liy by Molmil](/molmil-images/mine/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
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![BU of 5lix by Molmil](/molmil-images/mine/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
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![BU of 5liu by Molmil](/molmil-images/mine/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
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![BU of 5liw by Molmil](/molmil-images/mine/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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7PC4
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![BU of 7pc4 by Molmil](/molmil-images/mine/7pc4) | The PDZ domain of SNTB1 complexed with the PDZ-binding motif of HTLV1-TAX1 | Descriptor: | 1,2-ETHANEDIOL, Beta-1-syntrophin,Annexin A2, CALCIUM ION, ... | Authors: | Cousido-Siah, A, Trave, G, Gogl, G. | Deposit date: | 2021-08-03 | Release date: | 2022-04-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A scalable strategy to solve structures of PDZ domains and their complexes. Acta Crystallogr D Struct Biol, 78, 2022
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7PC9
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![BU of 7pc9 by Molmil](/molmil-images/mine/7pc9) | The PDZ domain of SYNJ2BP complexed with the PDZ-binding motif of HTLV1-TAX1 | Descriptor: | CALCIUM ION, Protein Tax-1, Synaptojanin-2-binding protein,Annexin A2 | Authors: | Cousido-Siah, A, Trave, G, Gogl, G. | Deposit date: | 2021-08-03 | Release date: | 2022-04-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A scalable strategy to solve structures of PDZ domains and their complexes. Acta Crystallogr D Struct Biol, 78, 2022
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4GAB
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![BU of 4gab by Molmil](/molmil-images/mine/4gab) | Human AKR1B10 mutant V301L complexed with NADP+ and fidarestat | Descriptor: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldo-keto reductase family 1 member B10, CHLORIDE ION, ... | Authors: | Cousido-Siah, A, Ruiz Figueras, F.X, Mitschler, A, Podjarny, A. | Deposit date: | 2012-07-25 | Release date: | 2013-03-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.5971 Å) | Cite: | X-ray structure of the V301L aldo-keto reductase 1B10 complexed with NADP(+) and the potent aldose reductase inhibitor fidarestat: Implications for inhibitor binding and selectivity. Chem.Biol.Interact, 202, 2013
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4HWW
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![BU of 4hww by Molmil](/molmil-images/mine/4hww) | Crystal structure of human Arginase-1 complexed with inhibitor 9 | Descriptor: | Arginase-1, MANGANESE (II) ION, [(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-) | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Whitehouse, D.L, Golebiowski, A, Ji, M, Zhang, M, Beckett, P, Sheeler, R, Andreoli, M, Conway, B, Mahboubi, K, Schroeter, H, Van Zandt, M.C, Podjarny, A. | Deposit date: | 2012-11-09 | Release date: | 2013-03-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.298 Å) | Cite: | Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury. J.Med.Chem., 56, 2013
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4I06
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![BU of 4i06 by Molmil](/molmil-images/mine/4i06) | Crystal structure of human Arginase-2 complexed with inhibitor 14 | Descriptor: | Arginase-2, mitochondrial, BENZAMIDINE, ... | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Whitehouse, D.L, Golebiowski, A, Ji, M, Zhang, M, Beckett, P, Sheeler, R, Andreoli, M, Conway, B, Mahboubi, K, Schroeter, H, Van Zandt, M.C, Podjarny, A. | Deposit date: | 2012-11-16 | Release date: | 2013-03-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury. J.Med.Chem., 56, 2013
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4HXQ
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![BU of 4hxq by Molmil](/molmil-images/mine/4hxq) | Crystal structure of human Arginase-1 complexed with inhibitor 14 | Descriptor: | Arginase-1, MANGANESE (II) ION, [(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-) | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Whitehouse, D.L, Golebiowski, A, Ji, M, Zhang, M, Beckett, P, Sheeler, R, Andreoli, M, Conway, B, Mahboubi, K, Schroeter, H, Van Zandt, M.C, Podjarny, A. | Deposit date: | 2012-11-12 | Release date: | 2013-03-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury. J.Med.Chem., 56, 2013
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4HZE
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![BU of 4hze by Molmil](/molmil-images/mine/4hze) | Crystal structure of human Arginase-2 complexed with inhibitor 9 | Descriptor: | Arginase-2, mitochondrial, BENZAMIDINE, ... | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Whitehouse, D.L, Golebiowski, A, Ji, M, Zhang, M, Beckett, P, Sheeler, R, Andreoli, M, Conway, B, Mahboubi, K, Schroeter, H, Van Zandt, M.C, Podjarny, A. | Deposit date: | 2012-11-15 | Release date: | 2013-03-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.602 Å) | Cite: | Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury. J.Med.Chem., 56, 2013
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7PC5
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![BU of 7pc5 by Molmil](/molmil-images/mine/7pc5) | The third PDZ domain of PDZD7 complexed with the PDZ-binding motif of EXOC4 | Descriptor: | CALCIUM ION, Exocyst complex component 4, GLYCEROL, ... | Authors: | Cousido-Siah, A, Trave, G, Gogl, G. | Deposit date: | 2021-08-03 | Release date: | 2022-04-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A scalable strategy to solve structures of PDZ domains and their complexes. Acta Crystallogr D Struct Biol, 78, 2022
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7PC8
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![BU of 7pc8 by Molmil](/molmil-images/mine/7pc8) | The PDZ domain of SNTG1 complexed with the phosphomimetic mutant PDZ-binding motif of RSK1 | Descriptor: | CALCIUM ION, GLYCEROL, Gamma-1-syntrophin,Annexin A2, ... | Authors: | Cousido-Siah, A, Trave, G, Gogl, G. | Deposit date: | 2021-08-03 | Release date: | 2022-04-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A scalable strategy to solve structures of PDZ domains and their complexes. Acta Crystallogr D Struct Biol, 78, 2022
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7PCB
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![BU of 7pcb by Molmil](/molmil-images/mine/7pcb) | The PDZ domain of SNX27 fused with ANXA2 | Descriptor: | CALCIUM ION, GLYCEROL, Sorting nexin-27,Annexin A2 | Authors: | Cousido-Siah, A, Trave, G, Gogl, G. | Deposit date: | 2021-08-03 | Release date: | 2022-04-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A scalable strategy to solve structures of PDZ domains and their complexes. Acta Crystallogr D Struct Biol, 78, 2022
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7PC7
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![BU of 7pc7 by Molmil](/molmil-images/mine/7pc7) | The PDZ domain of SNTG1 complexed with the acetylated PDZ-binding motif of PTEN | Descriptor: | CALCIUM ION, GLYCEROL, Gamma-1-syntrophin,Annexin A2, ... | Authors: | Cousido-Siah, A, Trave, G, Gogl, G. | Deposit date: | 2021-08-03 | Release date: | 2022-04-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A scalable strategy to solve structures of PDZ domains and their complexes. Acta Crystallogr D Struct Biol, 78, 2022
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