Author results

1Z89
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HUMAN ALDOSE REDUCTASE COMPLEXED WITH NOVEL SULFONYL-PYRIDAZINONE INHIBITOR
Descriptor:aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE
Authors:Steuber, H., Zentgraf, M., Podjarny, A., Heine, A., Klebe, G.
Deposit date:2005-03-30
Release date:2006-03-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:High-resolution crystal structure of aldose reductase complexed with the novel sulfonyl-pyridazinone inhibitor exhibiting an alternative active site anchoring group.
J.Mol.Biol., 356, 2006
1Z8A
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HUMAN ALDOSE REDUCTASE COMPLEXED WITH NOVEL SULFONYL-PYRIDAZINONE INHIBITOR
Descriptor:aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE
Authors:Steuber, H., Zentgraf, M., Podjarny, A., Heine, A., Klebe, G.
Deposit date:2005-03-30
Release date:2006-03-14
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:High-resolution crystal structure of aldose reductase complexed with the novel sulfonyl-pyridazinone inhibitor exhibiting an alternative active site anchoring group.
J.Mol.Biol., 356, 2006
2DUX
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CRYSTAL STRUCTURE OF HUMAN ALDOSE REDUCTASE COMPLEXED WITH ZOPOLRESTAT AFTER 3 DAYS SOAKING (3DAYS_SOAKED_1)
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID
Authors:Steuber, H., Heine, A., Klebe, G.
Deposit date:2006-07-27
Release date:2006-10-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions
J.Mol.Biol., 363, 2006
2DUZ
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HUMAN ALDOSE REDUCTASE COMPLEXED WITH INHIBITOR ZOPOLRESTAT AFTER 3 DAYS SOAKING (3DAYS_SOAKED_2)
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID
Authors:Steuber, H., Heine, A., Klebe, G.
Deposit date:2006-07-27
Release date:2006-10-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions
J.Mol.Biol., 363, 2006
2DV0
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HUMAN ALDOSE REDUCTASE COMPLEXED WITH ZOPOLRESTAT AFTER 6 DAYS SOAKING(6DAYS_SOAKED_2)
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID
Authors:Steuber, H., Heine, A., Klebe, G.
Deposit date:2006-07-28
Release date:2006-10-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions
J.Mol.Biol., 363, 2006
2FZ8
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HUMAN ALDOSE REDUCTASE COMPLEXED WITH INHIBITOR ZOPOLRESTAT AT 1.48 A(1 DAY SOAKING).
Descriptor:aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID
Authors:Steuber, H., Zentgraf, M., Gerlach, C., Sotriffer, C.A., Heine, A., Klebe, G.
Deposit date:2006-02-09
Release date:2006-10-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions.
J.Mol.Biol., 363, 2006
2FZ9
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HUMAN ALDOSE REDUCTASE COMPLEXED WITH INHIBITOR ZOPOLRESTAT AFTER SIX DAYS SOAKING.
Descriptor:aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID
Authors:Steuber, H., Zentgraf, M., Gerlach, C., Sotriffer, C.A., Heine, A., Klebe, G.
Deposit date:2006-02-09
Release date:2006-10-03
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions.
J.Mol.Biol., 363, 2006
2FZB
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HUMAN ALDOSE REDUCTASE COMPLEXED WITH FOUR TOLRESTAT MOLECULES AT 1.5 A RESOLUTION.
Descriptor:aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT
Authors:Steuber, H., Zentgraf, M., Gerlach, C., Sotriffer, C.A., Heine, A., Klebe, G.
Deposit date:2006-02-09
Release date:2006-10-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions.
J.Mol.Biol., 363, 2006
2FZD
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HUMAN ALDOSE REDUCTASE COMPLEXED WITH TOLRESTAT AT 1.08 A RESOLUTION.
Descriptor:aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT
Authors:Steuber, H., Zentgraf, M., Gerlach, C., Sotriffer, C.A., Heine, A., Klebe, G.
Deposit date:2006-02-09
Release date:2006-10-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions.
J.Mol.Biol., 363, 2006
2HV5
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HUMAN ALDOSE REDUCTASE COMPLEXED WITH INHIBITOR ZOPOLRESTAT AFTER THREE DAYS SOAKING (3DAYS_SOAKED_3)
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID
Authors:Steuber, H., Heine, A., Klebe, G.
Deposit date:2006-07-27
Release date:2006-10-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions.
J.Mol.Biol., 363, 2006
2HVN
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HUMAN ALDOSE REDUCTASE-ZOPOLRESTAT COMPLEX OBTAINED BY COCRYSTALLISATION AFTER ONE DAY (1DAY_COCRYST)
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID
Authors:Steuber, H., Heine, A., Klebe, G.
Deposit date:2006-07-29
Release date:2006-10-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions.
J.Mol.Biol., 363, 2006
2HVO
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HUMAN ALDOSE REDUCTASE-ZOPOLRESTAT COMPLEX OBTAINED BY COCRYSTALLISATION (10DAYS_COCRYST)
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID
Authors:Steuber, H., Heine, A., Klebe, G.
Deposit date:2006-07-29
Release date:2006-10-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions.
J.Mol.Biol., 363, 2006
2IKG
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ALDOSE REDUCTASE COMPLEXED WITH NITROPHENYL-OXADIAZOL TYPE INHIBITOR AT 1.43 A
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID
Authors:Steuber, H., Koch, C., Heine, A., Klebe, G.
Deposit date:2006-10-02
Release date:2007-05-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution
J.Mol.Biol., 368, 2007
2IKH
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HUMAN ALDOSE REDUCTASE COMPLEXED WITH NITROFURYL-OXADIAZOL INHIBITOR AT 1.55 A
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC ACID
Authors:Steuber, H., Koch, C., Heine, A., Klebe, G.
Deposit date:2006-10-02
Release date:2007-05-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution
J.Mol.Biol., 368, 2007
2IKI
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HUMAN ALDOSE REDUCTASE COMPLEXED WITH HALOGENATED IDD-TYPE INHIBITOR
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID
Authors:Steuber, H., Koch, C., Heine, A., Klebe, G.
Deposit date:2006-10-02
Release date:2007-05-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution
J.Mol.Biol., 368, 2007
2IKJ
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HUMAN ALDOSE REDUCTASE COMPLEXED WITH NITRO-SUBSTITUTED IDD-TYPE INHIBITOR
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID
Authors:Steuber, H., Koch, C., Heine, A., Klebe, G.
Deposit date:2006-10-02
Release date:2007-05-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution
J.Mol.Biol., 368, 2007
2NVC
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HUMAN ALDOSE REDUCTASE COMPLEXED WITH NOVEL NAPHTHO[1,2-D]ISOTHIAZOLE ACETIC ACID DERIVATIVE (3)
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID
Authors:Steuber, H., Heine, A., Klebe, G.
Deposit date:2006-11-12
Release date:2007-04-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Evidence for a novel binding site conformer of aldose reductase in ligand-bound state
J.Mol.Biol., 369, 2007
2NVD
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HUMAN ALDOSE REDUCTASE COMPLEXED WITH NOVEL NAPHTHO[1,2-D]ISOTHIAZOLE ACETIC ACID DERIVATIVE (2)
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE
Authors:Steuber, H., Heine, A., Klebe, G.
Deposit date:2006-11-12
Release date:2007-04-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Evidence for a novel binding site conformer of aldose reductase in ligand-bound state
J.Mol.Biol., 369, 2007
2PD5
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HUMAN ALDOSE REDUCTASE MUTANT V47I COMPLEXED WITH ZOPOLRESTAT
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID
Authors:Steuber, H., Heine, A., Klebe, G.
Deposit date:2007-03-31
Release date:2008-04-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
2PD9
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HUMAN ALDOSE REDUCTASE MUTANT V47I COMPLEXED WITH FIDARESTAT.
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE
Authors:Steuber, H., Heine, A., Klebe, G.
Deposit date:2007-03-31
Release date:2008-04-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
2PDB
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HUMAN ALDOSE REDUCTASE MUTANT F121P COMPLEXED WITH ZOPOLRESTAT.
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID
Authors:Steuber, H., Heine, A., Klebe, G.
Deposit date:2007-03-31
Release date:2008-04-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
2PDC
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HUMAN ALDOSE REDUCTASE MUTANT F121P COMPLEXED WITH IDD393.
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID
Authors:Steuber, H., Heine, A., Klebe, G.
Deposit date:2007-03-31
Release date:2008-04-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
2PDF
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HUMAN ALDOSE REDUCTASE MUTANT L300P COMPLEXED WITH ZOPOLRESTAT.
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID
Authors:Steuber, H., Heine, A., Klebe, G.
Deposit date:2007-03-31
Release date:2008-04-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
2PDG
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HUMAN ALDOSE REDUCTASE WITH URACIL-TYPE INHIBITOR AT 1.42A.
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID
Authors:Steuber, H., Heine, A., Klebe, G.
Deposit date:2007-03-31
Release date:2008-04-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
2PDH
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HUMAN ALDOSE REDUCTASE MUTANT L300P COMPLEXED WITH URACIL-TYPE INHIBITOR AT 1.45 A.
Descriptor:Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID
Authors:Steuber, H., Heine, A., Klebe, G.
Deposit date:2007-03-31
Release date:2008-04-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
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