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PDB: 175 件
4PUW
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BU of 4puw by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure (2-[5-fluoro-2-(prop-2-ynylcarbamoyl)phenoxy]acetic acid) at 1.12 A
分子名称: Aldose reductase, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-03-14
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation
To be Published
3LQL
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BU of 3lql by Molmil
Human Aldose Reductase mutant T113A complexed with IDD 594
分子名称: Aldose reductase, BROMIDE ION, CITRIC ACID, ...
著者Koch, C, Heine, A, Klebe, G.
登録日2010-02-09
公開日2010-12-15
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
3MC5
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BU of 3mc5 by Molmil
Human Aldose Reductase mutant T113V in complex with IDD393 crystallized in spacegroup P1
分子名称: (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Koch, C, Heine, A, Klebe, G.
登録日2010-03-27
公開日2011-03-09
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase
Biochim.Biophys.Acta, 1810, 2011
4PUU
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BU of 4puu by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure (2-(2-carbamoyl-5-fluoro-phenoxy)acetic acid) at 1.14 A
分子名称: (2-carbamoyl-5-fluorophenoxy)acetic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-03-14
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Human Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation
To be Published
6TUF
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BU of 6tuf by Molmil
Human Aldose Reductase in complex with ALR43
分子名称: 2-[5-fluoranyl-2-[[3-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]methylcarbamoyl]phenoxy]ethanoic acid, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Sandner, A, Heine, A, Klebe, G.
登録日2020-01-07
公開日2021-01-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献Human Aldose Reductase in complex with SAR25
To Be Published
6F8O
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BU of 6f8o by Molmil
AKR1B1 at 3.45 MGy radiation dose.
分子名称: Aldose reductase, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Castellvi, A, Juanhuix, J.
登録日2017-12-13
公開日2019-03-13
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献Efficacy of aldose reductase inhibitors is affected by oxidative stress induced under X-ray irradiation.
Sci Rep, 9, 2019
4Q7B
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BU of 4q7b by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure ([2-(benzylcarbamoyl)-5-fluorophenoxy]acetic acid) at 1.19 A
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [2-(benzylcarbamoyl)-5-fluorophenoxy]acetic acid
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-04-24
公開日2015-06-10
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation
To be Published
4RPQ
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BU of 4rpq by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure at 1.20 A (1)
分子名称: ({3-[(3-nitrobenzyl)carbamoyl]biphenyl-4-yl}oxy)acetic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-10-31
公開日2015-11-18
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Aldose Reductase: IDD ligands under investigation
To be Published
3GHU
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BU of 3ghu by Molmil
Human aldose reductase in complex with NADP+ and the inhibitor IDD594. Investigation of global effects of radiation damage on protein structure. Forth stage of radiation damage.
分子名称: Aldose reductase, CITRIC ACID, IDD594, ...
著者Petrova, T, Ginell, S, Hazemann, I, Mitschler, A, Podjarny, A, Joachimiak, A.
登録日2009-03-04
公開日2009-03-24
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献X-ray-radiation-induced cooperative atomic movements in protein.
J.Mol.Biol., 387, 2009
3LEN
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BU of 3len by Molmil
Human Aldose Reductase mutant T113S complexed with Zopolrestat
分子名称: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Koch, C, Heine, A, Klebe, G.
登録日2010-01-15
公開日2011-01-19
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.21 Å)
主引用文献Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase
Biochim.Biophys.Acta, 1810, 2011
8P2R
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Human Aldose Reductase Mutant A299G/L300A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
分子名称: 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldo-keto reductase family 1 member B1, CITRIC ACID, ...
著者Klee, L.-S, Heine, A, Klebe, G.
登録日2023-05-16
公開日2024-06-12
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Human Aldose Reductase Mutant A299G/L300A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
To Be Published
4QX4
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BU of 4qx4 by Molmil
Human Aldose Reductase complexed with a ligand with a new scaffold at 1.26 A
分子名称: (3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-07-18
公開日2015-04-01
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.259 Å)
主引用文献Identification of novel aldose reductase inhibitors based on carboxymethylated mercaptotriazinoindole scaffold.
J.Med.Chem., 58, 2015
3LD5
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BU of 3ld5 by Molmil
Human aldose reductase mutant T113S complexed with IDD594
分子名称: Aldose reductase, BROMIDE ION, CITRIC ACID, ...
著者Koch, C, Heine, A, Klebe, G.
登録日2010-01-12
公開日2010-12-15
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
6T5G
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BU of 6t5g by Molmil
Structure of Human Aldose Reductase Mutant L300A with a Citrate Molecule Bound in the Anion Binding Pocket
分子名称: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Hubert, L.-S, Ley, M, Heine, A, Klebe, G.
登録日2019-10-16
公開日2020-11-18
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献Structure of Human Aldose Reductase Mutant L300A with a Citrate Molecule Bound in the Anion Binding Pocket
To Be Published
3T42
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BU of 3t42 by Molmil
Human aldose reductase in complex with a nitrile-containing IDD inhibitor
分子名称: Aldose reductase, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Xu, L, Cohen, A.E, Boxer, S.G.
登録日2011-07-25
公開日2011-10-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献Electrostatic Fields near the Active Site of Human Aldose Reductase: 2. New Inhibitors and Complications Caused by Hydrogen Bonds.
Biochemistry, 50, 2011
3M64
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BU of 3m64 by Molmil
Human aldose reductase mutant T113V complexed with IDD393
分子名称: (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Koch, C, Heine, A, Klebe, G.
登録日2010-03-15
公開日2011-03-09
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase
Biochim.Biophys.Acta, 1810, 2011
1X98
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Crystal structure of Aldose Reductase complexed with 2S4R (Stereoisomer of Fidarestat, 2S4S)
分子名称: (2S,4R)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose Reductase, CITRIC ACID, ...
著者El-Kabbani, O, Darmanin, C, Oka, M, Schulze-Briese, C, Tomizaki, T, Hazemann, I, Mitschler, A, Podjarny, A.
登録日2004-08-19
公開日2004-09-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献High-Resolution Structures of Human Aldose Reductase Holoenzyme in Complex with Stereoisomers of the Potent Inhibitor Fidarestat: Stereospecific Interaction between the Enzyme and a Cyclic Imide Type Inhibitor
J.Med.Chem., 47, 2004
3LQG
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BU of 3lqg by Molmil
Human aldose reductase mutant T113A complexed with IDD388
分子名称: (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, BROMIDE ION, ...
著者Koch, C, Heine, A, Klebe, G.
登録日2010-02-09
公開日2010-12-15
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
1X97
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Crystal structure of Aldose Reductase complexed with 2R4S (Stereoisomer of Fidarestat, 2S4S)
分子名称: (2R,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose Reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者El-Kabbani, O, Darmanin, C, Oka, M, Schulze-Briese, C, Tomizaki, T, Hazemann, I, Mitschler, A, Podjarny, A.
登録日2004-08-19
公開日2004-09-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献High-Resolution Structures of Human Aldose Reductase Holoenzyme in Complex with Stereoisomers of the Potent Inhibitor Fidarestat: Stereospecific Interaction between the Enzyme and a Cyclic Imide Type Inhibitor
J.Med.Chem., 47, 2004
1X96
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BU of 1x96 by Molmil
Crystal structure of Aldose Reductase with citrates bound in the active site
分子名称: CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase
著者El-Kabbani, O, Darmanin, C, Oka, M, Schulze-Briese, C, Tomizaki, T, Hazemann, I, Mitschler, A, Podjarny, A.
登録日2004-08-19
公開日2004-09-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献High-Resolution Structures of Human Aldose Reductase Holoenzyme in Complex with Stereoisomers of the Potent Inhibitor Fidarestat: Stereospecific Interaction between the Enzyme and a Cyclic Imide Type Inhibitor
J.Med.Chem., 47, 2004
2PDG
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BU of 2pdg by Molmil
Human aldose reductase with uracil-type inhibitor at 1.42A.
分子名称: 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
著者Steuber, H, Heine, A, Klebe, G.
登録日2007-03-31
公開日2008-04-01
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
2IKG
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BU of 2ikg by Molmil
Aldose reductase complexed with nitrophenyl-oxadiazol type inhibitor at 1.43 A
分子名称: 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Steuber, H, Koch, C, Heine, A, Klebe, G.
登録日2006-10-02
公開日2007-05-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution
J.Mol.Biol., 368, 2007
1Z89
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Human Aldose Reductase complexed with novel Sulfonyl-pyridazinone Inhibitor
分子名称: 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase
著者Steuber, H, Zentgraf, M, Podjarny, A, Heine, A, Klebe, G.
登録日2005-03-30
公開日2006-03-14
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献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
2PDH
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BU of 2pdh by Molmil
Human aldose reductase mutant L300P complexed with uracil-type inhibitor at 1.45 A.
分子名称: 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
著者Steuber, H, Heine, A, Klebe, G.
登録日2007-03-31
公開日2008-04-01
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
3ONB
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BU of 3onb by Molmil
Bond breakage and relocation of a covalently bound bromine of IDD594 in a complex with hAR T113A mutant after extensive radiation dose
分子名称: Aldose reductase, BROMIDE ION, CITRIC ACID, ...
著者Koch, C, Heine, A, Klebe, G.
登録日2010-08-28
公開日2011-08-17
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Radiation damage reveals promising interaction position
J.SYNCHROTRON RADIAT., 18, 2011

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