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PDB: 175 件
2PZN
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BU of 2pzn by Molmil
The crystallographic structure of Aldose Reductase IDD393 complex confirms Leu300 as a specificity determinant
分子名称: (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Ruiz, F, Hazemann, I, Darmanin, C, Mitschler, A, Van Zandt, M, Joachimiak, A, El-Kabbani, O, Podjarny, A.
登録日2007-05-18
公開日2008-05-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献The Crystallographic Structure of Alr2-Idd393 Complex Confirms Leu300 as a Specificity Determinant
To be Published
3U2C
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BU of 3u2c by Molmil
Aldose reductase in complex with NSAID-type inhibitor at 1.0 A resolution
分子名称: 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, Aldose reductase, CITRIC ACID, ...
著者Steuber, H.
登録日2011-10-03
公開日2011-11-02
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献An old NSAID revisited: crystal structure of aldose reductase in complex with sulindac at 1.0 A supports a novel mechanism for its anticancer and antiproliferative effects.
Chemmedchem, 6, 2011
2AGT
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BU of 2agt by Molmil
Aldose Reductase Mutant Leu 300 Pro complexed with Fidarestat
分子名称: (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, CHLORIDE ION, ...
著者Petrova, T, Steuber, H, Hazemann, I, Cousido-Siah, A, Mitschler, A, Chung, R, Oka, M, Klebe, G, El-Kabbani, O, Joachimiak, A, Podjarny, A.
登録日2005-07-27
公開日2005-09-20
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Factorizing Selectivity Determinants of Inhibitor Binding toward Aldose and Aldehyde Reductases: Structural and Thermodynamic Properties of the Aldose Reductase Mutant Leu300Pro-Fidarestat Complex
J.Med.Chem., 48, 2005
4PRR
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BU of 4prr by Molmil
Human Aldose Reductase complexed with Schl7815 ((3-[3-(5-NITROFURAN-2-YL)PHENYL]PROPANOIC ACID)at 1.01 A
分子名称: 3-[3-(5-nitrofuran-2-yl)phenyl]propanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-03-06
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.01 Å)
主引用文献Keys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase
To be Published
6T7Q
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BU of 6t7q by Molmil
Human Aldose Reductase Mutant L301A 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Hubert, L.-S, Ley, M, Heine, A, Klebe, G.
登録日2019-10-23
公開日2020-11-18
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.01 Å)
主引用文献Human Aldose Reductase Mutant L301A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
To Be Published
4YU1
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BU of 4yu1 by Molmil
Human Aldose Reductase complexed with Schl12134 (3-[5-(3-nitrophenyl)-2-thienyl]propanoic acid) at 1.02 A
分子名称: 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2015-03-18
公開日2016-03-23
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.02 Å)
主引用文献Keys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase
To Be Published
3LZ3
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BU of 3lz3 by Molmil
Human aldose reductase mutant T113S 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2010-03-01
公開日2010-12-15
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.03 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
6F82
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BU of 6f82 by Molmil
AKR1B1 at 1.65 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2017-12-12
公開日2019-03-13
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.03 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
8B3N
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BU of 8b3n by Molmil
Human Aldose Reductase Mutant A299G/L300G 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Hubert, L.-S, Heine, A, Klebe, G.
登録日2022-09-16
公開日2023-09-27
実験手法X-RAY DIFFRACTION (1.03 Å)
主引用文献Human Aldose Reductase Mutant A299G/L300G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
To Be Published
8OZ2
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BU of 8oz2 by Molmil
Human Aldose Reductase Mutant A299G/L300A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
分子名称: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Klee, L.-S, Heine, A, Klebe, G.
登録日2023-05-08
公開日2024-05-15
実験手法X-RAY DIFFRACTION (1.04 Å)
主引用文献Human Aldose Reductase Mutant A299G/L300A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
1Z3N
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BU of 1z3n by Molmil
Human aldose reductase in complex with NADP+ and the inhibitor lidorestat at 1.04 angstrom
分子名称: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase, {3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-INDOL-1-YL}ACETIC ACID
著者Van Zandt, M.C, Jones, M.L, Gunn, D.E, Geraci, L.S, Jones, J.H, Sawicki, D.R, Sredy, J, Jacot, J.L, Dicioccio, A.T, Petrova, T, Mitschler, A, Podjarny, A.D.
登録日2005-03-14
公開日2006-03-14
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.04 Å)
主引用文献Discovery of 3-[(4,5,7-trifluorobenzothiazol-2-yl)methyl]indole-N-acetic acid (lidorestat) and congeners as highly potent and selective inhibitors of aldose reductase for treatment of chronic diabetic complications
J.Med.Chem., 48, 2005
4QR6
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BU of 4qr6 by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure (2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-5-fluoro-phenoxy]acetic acid) at 1.05 A
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(1,3-benzothiazol-2-ylmethyl)carbamoyl]-5-fluorophenoxy}acetic acid
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-06-30
公開日2015-08-12
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation
To be Published
1T41
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BU of 1t41 by Molmil
Crystal structure of human aldose reductase complexed with NADP and IDD552
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]AMINO}CARBONYL)PHENOXY]ACETIC ACID
著者Ruiz, F, Hazemann, I, Mitschler, A, Chevrier, B, Schneider, T, Joachimiak, A, Karplus, M, Podjarny, A.
登録日2004-04-28
公開日2004-08-03
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献The crystallographic structure of the aldose reductase-IDD552 complex shows direct proton donation from tyrosine 48.
Acta Crystallogr.,Sect.D, 60, 2004
4PR4
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BU of 4pr4 by Molmil
Human Aldose Reductase complexed with Schl7802 at 1.06 A
分子名称: 3-(3'-nitrobiphenyl-3-yl)propanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-03-05
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.06 Å)
主引用文献Keys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase
To be Published
6TUC
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BU of 6tuc by Molmil
Human Aldose Reductase in complex with ALR25
分子名称: 2-(2-((3-boronobenzyl)carbamoyl)-5-fluorophenoxy)acetic acid, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Sandner, A, Heine, A, Klebe, G.
登録日2020-01-06
公開日2021-01-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.06 Å)
主引用文献Human Aldose Reductase in complex with SAR25
To Be Published
3ONC
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BU of 3onc by Molmil
Bond breakage and relocation of a covalently bound bromine of IDD594 in a complex with hAR T113A mutant after moderate 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 (1.06 Å)
主引用文献Radiation damage reveals promising interaction position
J.SYNCHROTRON RADIAT., 18, 2011
3M0I
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BU of 3m0i by Molmil
Human Aldose Reductase mutant T113V in complex 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2010-03-03
公開日2011-03-09
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.07 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
4YS1
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BU of 4ys1 by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure (2) at 1.07 A.
分子名称: 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2015-03-16
公開日2016-03-23
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.07 Å)
主引用文献Price for Opening the Transient Specificity Pocket in Human Aldose Reductase upon Ligand Binding: Structural, Thermodynamic, Kinetic, and Computational Analysis.
ACS Chem. Biol., 12, 2017
2FZD
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BU of 2fzd by Molmil
Human aldose reductase complexed with tolrestat at 1.08 A resolution.
分子名称: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT, aldose reductase
著者Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G.
登録日2006-02-09
公開日2006-10-03
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.08 Å)
主引用文献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
6F84
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BU of 6f84 by Molmil
AKR1B1 at 2.55 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2017-12-12
公開日2019-03-13
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.09 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
1PWL
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BU of 1pwl by Molmil
Crystal structure of human Aldose Reductase complexed with NADP and Minalrestat
分子名称: 2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINOLINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TETRONE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase
著者El-Kabbani, O, Darmanin, C, Schneider, T.R, Hazemann, I, Ruiz, F, Oka, M, Joachimiak, A, Schulze-Briese, C, Tomizaki, T, Mitschler, A, Podjarny, A.
登録日2003-07-02
公開日2004-02-24
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Ultrahigh resolution drug design. II. Atomic resolution structures of human aldose reductase holoenzyme complexed with Fidarestat and Minalrestat: implications for the binding of cyclic imide inhibitors
PROTEINS, 55, 2004
3GHT
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BU of 3ght by Molmil
Human aldose reductase in complex with NADP+ and the inhibitor IDD594. Investigation of global effects of radiation damage on protein structure. Third 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 (1.1 Å)
主引用文献X-ray-radiation-induced cooperative atomic movements in protein.
J.Mol.Biol., 387, 2009
3LBO
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BU of 3lbo by Molmil
Human aldose reductase mutant T113C complexed with IDD594
分子名称: Aldose reductase, BROMIDE ION, CITRIC ACID, ...
著者Koch, C, Heine, A, Klebe, G.
登録日2010-01-08
公開日2010-12-15
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.1 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
6T27
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BU of 6t27 by Molmil
Structure of Human Aldose Reductase Mutant L301A 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2019-10-08
公開日2020-10-21
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.11 Å)
主引用文献Structure of Human Aldose Reductase Mutant L301A with a Citrate Molecule Bound in the Anion Binding Pocket
To Be Published
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

222624

件を2024-07-17に公開中

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