Author results

5M2F
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CRYSTAL STRUCTURE OF HUMAN AKR1B10 COMPLEXED WITH NADP+ AND THE SYNTHETIC RETINOID UVI2008
Descriptor:Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-bromo-4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid, ...
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:2017-11-22
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
6O9E
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STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH DNA AND INDOPY-1
Descriptor:Reverse transcriptase p66, Reverse transcriptase p51, DNA (38-MER), ...
Authors:Ruiz, F.X., Hoang, A., Das, K., Arnold, E.
Deposit date:2019-03-13
Release date:2019-10-23
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Basis of HIV-1 Inhibition by Nucleotide-Competing Reverse Transcriptase Inhibitor INDOPY-1.
J.Med.Chem., 2019
4XZH
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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:2016-01-27
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
4XZI
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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:2016-01-27
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
4XZL
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CRYSTAL STRUCTURE OF HUMAN AKR1B10 COMPLEXED WITH NADP+ AND JF0049
Descriptor:Aldo-keto reductase family 1 member B10, 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:2016-01-27
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
4XZM
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CRYSTAL STRUCTURE OF THE METHYLATED WILD-TYPE AKR1B10 HOLOENZYME
Descriptor:Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 1,2-ETHANEDIOL
Authors:Cousido-Siah, A., Ruiz, F.X., Mitschler, A., Podjarny, A.
Deposit date:2015-02-04
Release date:2015-11-18
Last modified:2016-01-27
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
4XZN
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CRYSTAL STRUCTURE OF THE METHYLATED K125R/V301L AKR1B10 HOLOENZYME
Descriptor:Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 1,2-ETHANEDIOL
Authors:Cousido-Siah, A., Ruiz, F.X., Mitschler, A., Podjarny, A.
Deposit date:2015-02-04
Release date:2015-11-18
Last modified:2016-01-27
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
6BHJ
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STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE BOUND TO A 38-MER HAIRPIN TEMPLATE-PRIMER RNA-DNA APTAMER
Descriptor:HIV-1 REVERSE TRANSCRIPTASE P66 subunit, HIV-1 REVERSE TRANSCRIPTASE P51 subunit, 38-MER RNA-DNA Aptamer, ...
Authors:Ruiz, F.X., Miller, M.T., Tuske, S., Das, K., Arnold, E.
Deposit date:2017-10-30
Release date:2018-10-31
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Structure of HIV-1 Reverse Transcriptase Bound to a 38-mer Hairpin Template-Primer RNA-DNA Aptamer
To Be Published
1ZUA
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CRYSTAL STRUCTURE OF AKR1B10 COMPLEXED WITH NADP+ AND TOLRESTAT
Descriptor:Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT
Authors:Gallego, O., Ruiz, F.X., Ardevol, A., Dominguez, M., Alvarez, R., de Lera, A.R., Rovira, C., Farres, J., Fita, I., Pares, X.
Deposit date:2005-05-30
Release date:2006-11-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Structural basis for the high all-trans-retinaldehyde reductase activity of the tumor marker AKR1B10.
Proc.Natl.Acad.Sci.USA, 104, 2007
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:2019-07-17
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
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
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
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
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
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