8DXG
 
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-(trifluoromethyl)pyridin-2-ol at W24 site | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, 5-(trifluoromethyl)pyridin-2-one, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXL
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-iodopyrazole at multiple sites | | Descriptor: | 1,2-ETHANEDIOL, 4-IODOPYRAZOLE, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DX2
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-amino-3-bromopyridine at multiple sites | | Descriptor: | 1,2-ETHANEDIOL, 3-bromopyridin-4-amine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DX3
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 3-bromobenzylamine in the thumb subdomain | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-bromophenyl)methanamine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXE
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-amino-6-fluorobenzonitrile at the NNRTI adjacent site | | Descriptor: | 1,2-ETHANEDIOL, 2-amino-6-fluorobenzonitrile, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXJ
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine at the NNRTI adjacent site | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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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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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
 | | 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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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
 | | 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
 | | 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
 | | 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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4IXU
 | | 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, BENZAMIDINE, ... | | 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: | 2023-09-20 | | 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
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4IXV
 | | 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, BENZAMIDINE, ... | | 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: | 2023-09-20 | | 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
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4LB3
 | | 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: | 2023-09-20 | | 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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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
 | | 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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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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4LAZ
 | | 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: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (0.85 Å) | | Cite: | Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
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4LAU
 | | 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: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (0.843 Å) | | Cite: | Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
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4LBR
 | | 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: | 2023-09-20 | | 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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4LBS
 | | Crystal structure of human AR complexed with NADP+ and {2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Kolar, M, Hobza, P, Podjarny, A. | | Deposit date: | 2013-06-21 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (0.76 Å) | | Cite: | Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
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