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4ICC
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CRYSTAL STRUCTURE OF HUMAN AKR1B10 COMPLEXED WITH NADP+ AND JF0064
Descriptor:Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol
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:2017-11-15
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
4IGS
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CRYSTAL STRUCTURE OF HUMAN ALDOSE REDUCTASE COMPLEXED WITH NADP+ AND JF0064
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol
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:2017-11-15
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
4WEV
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CRYSTAL STRUCTURE OF HUMAN AKR1B10 COMPLEXED WITH NADP+ AND SULINDAC
Descriptor:Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid
Authors:Cousido-Siah, A., Ruiz, F.X., Mitschler, A., Crespo, I., Porte, S., Pares, X., Farres, J., Podjarny, A.
Deposit date:2014-09-11
Release date:2015-01-14
Last modified:2015-05-13
Method:X-RAY DIFFRACTION (1.453 Å)
Cite:Structural analysis of sulindac as an inhibitor of aldose reductase and AKR1B10.
Chem.Biol.Interact., 234, 2015
5LIK
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CRYSTAL STRUCTURE OF HUMAN AKR1B10 COMPLEXED WITH NADP+ AND THE INHIBITOR MK181
Descriptor:Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid, ...
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:2016-11-02
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
5LIU
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CRYSTAL STRUCTURE OF HUMAN AKR1B10 COMPLEXED WITH NADP+ AND THE INHIBITOR IDD388
Descriptor:Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, ...
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:2016-11-02
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
5LIW
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CRYSTAL STRUCTURE OF HUMAN AKR1B10 COMPLEXED WITH NADP+ AND THE INHIBITOR MK319
Descriptor:Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid, ...
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:2016-11-02
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
5LIX
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CRYSTAL STRUCTURE OF HUMAN AKR1B10 COMPLEXED WITH NADP+ AND THE INHIBITOR MK184
Descriptor:Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {5-chloro-2-[(2,4,6-tribromobenzyl)carbamoyl]phenoxy}acetic acid, ...
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:2016-11-02
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
5LIY
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CRYSTAL STRUCTURE OF HUMAN AKR1B10 COMPLEXED WITH NADP+ AND THE INHIBITOR MK204
Descriptor:Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid, ...
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:2016-11-02
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
3PP6
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REP1-NXSQ FATTY ACID TRANSPORTER Y128F MUTANT
Descriptor:ReP1-NCXSQ, PALMITOLEIC ACID
Authors:Berberian, G., Bollo, M., Howard, E., Cousido-Siah, A., Mitschler, A., Ayoub, D., Sanglier-Cianferani, S., Van Dorsselaer, A., DiPolo, R., Beauge, L., Petrova, T., Schulze-Briese, C., Wang, M., Podjarny, A.
Deposit date:2010-11-24
Release date:2011-12-28
Last modified:2018-08-15
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural and functional studies of ReP1-NCXSQ, a protein regulating the squid nerve Na+/Ca2+ exchanger.
Acta Crystallogr.,Sect.D, 68, 2012
3PPT
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REP1-NXSQ FATTY ACID TRANSPORTER
Descriptor:ReP1-NCXSQ, PALMITOLEIC ACID
Authors:Berberian, G., Bollo, M., Howard, E., Cousido-Siah, A., Mitschler, A., Ayoub, D., Sanglier-Cianferani, S., Van Dorsselaer, A., DiPolo, R., Beauge, L., Petrova, T., Schulze-Briese, C., Wang, M., Podjarny, A.
Deposit date:2010-11-25
Release date:2011-12-21
Last modified:2018-08-15
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:Structural and functional studies of ReP1-NCXSQ, a protein regulating the squid nerve Na+/Ca2+ exchanger.
Acta Crystallogr.,Sect.D, 68, 2012
4GAB
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HUMAN AKR1B10 MUTANT V301L COMPLEXED WITH NADP+ AND FIDARESTAT
Descriptor:Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, ...
Authors:Cousido-Siah, A., Ruiz Figueras, F.X., Mitschler, A., Podjarny, A.
Deposit date:2012-07-25
Release date:2013-03-20
Last modified:2013-04-10
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
4HWW
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CRYSTAL STRUCTURE OF HUMAN ARGINASE-1 COMPLEXED WITH INHIBITOR 9
Descriptor:Arginase-1, [(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-), MANGANESE (II) ION
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:2018-01-24
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
4HXQ
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CRYSTAL STRUCTURE OF HUMAN ARGINASE-1 COMPLEXED WITH INHIBITOR 14
Descriptor:Arginase-1, [(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-), MANGANESE (II) ION
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:2018-01-24
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
4HZE
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CRYSTAL STRUCTURE OF HUMAN ARGINASE-2 COMPLEXED WITH INHIBITOR 9
Descriptor:Arginase-2, mitochondrial, MANGANESE (II) ION, ...
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:2018-01-24
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
4I06
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CRYSTAL STRUCTURE OF HUMAN ARGINASE-2 COMPLEXED WITH INHIBITOR 14
Descriptor:Arginase-2, mitochondrial, MANGANESE (II) ION, ...
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:2018-01-24
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
4IE1
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CRYSTAL STRUCTURE OF HUMAN ARGINASE-1 COMPLEXED WITH INHIBITOR 1H
Descriptor:Arginase-1, [(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-), MANGANESE (II) ION
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:2017-11-15
Method:X-RAY DIFFRACTION (2.0006 Å)
Cite:2-Substituted-2-amino-6-boronohexanoic acids as arginase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4IE2
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CRYSTAL STRUCTURE OF HUMAN ARGINASE-2 COMPLEXED WITH INHIBITOR 1H
Descriptor:Arginase-2, mitochondrial, MANGANESE (II) ION, ...
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:2017-11-15
Method:X-RAY DIFFRACTION (2.2082 Å)
Cite:2-Substituted-2-amino-6-boronohexanoic acids as arginase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4IE3
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CRYSTAL STRUCTURE OF HUMAN ARGINASE-2 COMPLEXED WITH INHBITOR 1O
Descriptor:Arginase-2, mitochondrial, MANGANESE (II) ION, ...
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:2017-11-15
Method:X-RAY DIFFRACTION (2.3522 Å)
Cite:2-Substituted-2-amino-6-boronohexanoic acids as arginase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4IXU
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CRYSTAL STRUCTURE OF HUMAN ARGINASE-2 COMPLEXED WITH INHIBITOR 11D: {(5R)-5-AMINO-5-CARBOXY-5-[(3-ENDO)-8-(3,4-DICHLOROBENZYL)-8-AZABICYCLO[3.2.1]OCT-3-YL]PENTYL}(TRIHYDROXY)BORATE(1-)
Descriptor:Arginase-2, mitochondrial, MANGANESE (II) ION, ...
Authors:Cousido-Siah, A., Mitschler, A., Ruiz, F.X., Whitehouse, D., Beckett, P., Van Zandt, M.C., Ji, M.K., Ryder, T., Jagdmann, R., Andreoli, M., Olczak, J., Mazur, M., Czestkowski, W., Piotrowska, W., Schroeter, H., Golebiowski, A., Podjarny, A.
Deposit date:2013-01-28
Release date:2013-12-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Synthesis of quaternary alpha-amino acid-based arginase inhibitors via the Ugi reaction.
Bioorg.Med.Chem.Lett., 23, 2013
4IXV
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CRYSTAL STRUCTURE OF HUMAN ARGINASE-2 COMPLEXED WITH INHIBITOR 2D: {(5R)-5-AMINO-5-CARBOXY-5-[1-(4-CHLOROBENZYL)PIPERIDIN-4-YL]PENTYL}(TRIHYDROXY)BORATE(1-)
Descriptor:Arginase-2, mitochondrial, MANGANESE (II) ION, ...
Authors:Cousido-Siah, A., Mitschler, A., Ruiz, F.X., Whitehouse, D., Beckett, P., Van Zandt, M.C., Ji, M.K., Ryder, T., Jagdmann, R., Andreoli, M., Olczak, J., Mazur, M., Czestkowski, W., Piotrowska, W., Schroeter, H., Golebiowski, A., Podjarny, A.
Deposit date:2013-01-28
Release date:2013-12-11
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Synthesis of quaternary alpha-amino acid-based arginase inhibitors via the Ugi reaction.
Bioorg.Med.Chem.Lett., 23, 2013
4LAU
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CRYSTAL STRUCTURE OF HUMAN AR COMPLEXED WITH NADP+ AND {2-[(4-BROMOBENZYL)CARBAMOYL]-5-CHLOROPHENOXY}ACETIC ACID
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
Authors:Cousido-Siah, A., Mitschler, A., Ruiz, F.X., Fanfrlik, J., Kolar, M., Hobza, P., Podjarny, A.
Deposit date:2013-06-20
Release date:2014-04-30
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (0.843 Å)
Cite:Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
4LAZ
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CRYSTAL STRUCTURE OF HUMAN AR COMPLEXED WITH NADP+ AND {5-CHLORO-2-[(4-IODOBENZYL)CARBAMOYL]PHENOXY}ACETIC ACID
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {5-chloro-2-[(4-iodobenzyl)carbamoyl]phenoxy}acetic acid
Authors:Cousido-Siah, A., Mitschler, A., Ruiz, F.X., Fanfrlik, J., Kolar, M., Hobza, P., Podjarny, A.
Deposit date:2013-06-20
Release date:2014-04-30
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (0.85 Å)
Cite:Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
4LB3
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CRYSTAL STRUCTURE OF HUMAN AR COMPLEXED WITH NADP+ AND {5-CHLORO-2-[(2-FLUORO-4-IODOBENZYL)CARBAMOYL]PHENOXY}ACETIC ACID
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {5-chloro-2-[(2-fluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid
Authors:Cousido-Siah, A., Mitschler, A., Ruiz, F.X., Fanfrlik, J., Kolar, M., Hobza, P., Podjarny, A.
Deposit date:2013-06-20
Release date:2014-04-30
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (0.8 Å)
Cite:Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
4LB4
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CRYSTAL STRUCTURE OF HUMAN AR COMPLEXED WITH NADP+ AND {2-[(4-BROMO-2,3,5,6-TETRAFLUOROBENZYL)CARBAMOYL]-5-CHLOROPHENOXY}ACETIC ACID
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
Authors:Cousido-Siah, A., Mitschler, A., Ruiz, F.X., Fanfrlik, J., Kolar, M., Hobza, P., Podjarny, A.
Deposit date:2013-06-20
Release date:2014-04-30
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (0.8 Å)
Cite:Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
4LBR
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CRYSTAL STRUCTURE OF HUMAN AR COMPLEXED WITH NADP+ AND {5-CHLORO-2-[(2,6-DIFLUORO-4-IODOBENZYL)CARBAMOYL]PHENOXY}ACETIC ACID
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid
Authors:Cousido-Siah, A., Mitschler, A., Ruiz, F.X., Fanfrlik, J., Kolar, M., Hobza, P., Podjarny, A.
Deposit date:2013-06-21
Release date:2014-04-30
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (0.8 Å)
Cite:Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013