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8RDX
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BU of 8rdx by Molmil
PGGtase I in complex with probe BAY-6092
Descriptor: (5~{R})-5-(2-methoxyphenyl)-9-[(2~{R})-3,3,3-tris(fluoranyl)-2-methoxy-2-phenyl-propanoyl]-3,9-diazaspiro[5.5]undecan-2-one, CHLORIDE ION, DIPHOSPHATE, ...
Authors:Steuber, H.
Deposit date:2023-12-08
Release date:2024-02-14
Method:X-RAY DIFFRACTION (3.67 Å)
Cite:Novel YAP1/TAZ pathway inhibitors identified through phenotypic screening with potent anti-tumor activity via blockade of GGTase-I / Rho-GTPase signaling
Cell Chem Biol, 2024
1Z8A
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BU of 1z8a by Molmil
Human Aldose Reductase complexed with novel Sulfonyl-pyridazinone Inhibitor
Descriptor: 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase
Authors:Steuber, H, Zentgraf, M, Podjarny, A, Heine, A, Klebe, G.
Deposit date:2005-03-30
Release date:2006-03-14
Last modified:2024-03-13
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
1Z89
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BU of 1z89 by Molmil
Human Aldose Reductase complexed with novel Sulfonyl-pyridazinone Inhibitor
Descriptor: 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase
Authors:Steuber, H, Zentgraf, M, Podjarny, A, Heine, A, Klebe, G.
Deposit date:2005-03-30
Release date:2006-03-14
Last modified:2023-08-23
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
2DV0
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BU of 2dv0 by Molmil
Human Aldose Reductase complexed with zopolrestat after 6 days soaking(6days_soaked_2)
Descriptor: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2006-07-28
Release date:2006-10-03
Last modified:2023-10-25
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
2DUX
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BU of 2dux by Molmil
Crystal structure of human Aldose Reductase complexed with zopolrestat after 3 days soaking (3days_soaked_1)
Descriptor: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2006-07-27
Release date:2006-10-03
Last modified:2023-10-25
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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BU of 2duz by Molmil
Human Aldose Reductase complexed with inhibitor zopolrestat after 3 days soaking (3days_soaked_2)
Descriptor: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2006-07-27
Release date:2006-10-03
Last modified:2023-10-25
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
3U2C
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BU of 3u2c by Molmil
Aldose reductase in complex with NSAID-type inhibitor at 1.0 A resolution
Descriptor: 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, Aldose reductase, CITRIC ACID, ...
Authors:Steuber, H.
Deposit date:2011-10-03
Release date:2011-11-02
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1 Å)
Cite: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
2FZ8
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BU of 2fz8 by Molmil
Human Aldose reductase complexed with inhibitor zopolrestat at 1.48 A(1 day soaking).
Descriptor: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase
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:2023-08-30
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
2FZB
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BU of 2fzb by Molmil
Human Aldose Reductase complexed with four tolrestat molecules at 1.5 A resolution.
Descriptor: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT, aldose reductase
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:2023-08-30
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
2FZ9
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BU of 2fz9 by Molmil
Human Aldose Reductase complexed with inhibitor zopolrestat after six days soaking.
Descriptor: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase
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:2023-08-30
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
2FZD
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BU of 2fzd by Molmil
Human aldose reductase complexed with tolrestat at 1.08 A resolution.
Descriptor: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT, aldose reductase
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:2023-08-30
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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BU of 2hv5 by Molmil
Human Aldose Reductase complexed with inhibitor zopolrestat after three days soaking (3days_soaked_3)
Descriptor: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2006-07-27
Release date:2006-10-03
Last modified:2023-10-25
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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BU of 2hvn by Molmil
Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation after one day (1day_cocryst)
Descriptor: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2006-07-29
Release date:2006-10-03
Last modified:2023-10-25
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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BU of 2hvo by Molmil
Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation (10days_cocryst)
Descriptor: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2006-07-29
Release date:2006-10-03
Last modified:2023-10-25
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
2IKI
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BU of 2iki by Molmil
Human aldose reductase complexed with halogenated IDD-type inhibitor
Descriptor: (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Koch, C, Heine, A, Klebe, G.
Deposit date:2006-10-02
Release date:2007-05-01
Last modified:2023-10-25
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
2IKG
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BU of 2ikg by Molmil
Aldose reductase complexed with nitrophenyl-oxadiazol type inhibitor at 1.43 A
Descriptor: 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Koch, C, Heine, A, Klebe, G.
Deposit date:2006-10-02
Release date:2007-05-01
Last modified:2023-10-25
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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BU of 2ikh by Molmil
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:2023-10-25
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
2IKJ
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BU of 2ikj by Molmil
Human aldose reductase complexed with nitro-substituted IDD-type inhibitor
Descriptor: (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Koch, C, Heine, A, Klebe, G.
Deposit date:2006-10-02
Release date:2007-05-01
Last modified:2023-10-25
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
2NVD
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BU of 2nvd by Molmil
Human Aldose Reductase complexed with novel naphtho[1,2-d]isothiazole acetic acid derivative (2)
Descriptor: 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2006-11-12
Release date:2007-04-24
Last modified:2023-10-25
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
2NVC
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BU of 2nvc by Molmil
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:2023-10-25
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
2PD5
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BU of 2pd5 by Molmil
Human aldose reductase mutant V47I complexed with zopolrestat
Descriptor: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2007-03-31
Release date:2008-04-01
Last modified:2023-08-30
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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BU of 2pdc by Molmil
Human aldose reductase mutant F121P complexed with IDD393.
Descriptor: (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2007-03-31
Release date:2008-04-01
Last modified:2023-08-30
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
2PDK
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BU of 2pdk by Molmil
Human aldose reductase mutant L301M complexed with sorbinil.
Descriptor: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SORBINIL
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2007-04-01
Release date:2008-04-01
Last modified:2023-08-30
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
2PDG
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BU of 2pdg by Molmil
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:2023-08-30
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
2PDJ
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BU of 2pdj by Molmil
Human aldose reductase mutant L300A complexed with IDD393.
Descriptor: (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2007-04-01
Release date:2008-04-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.57 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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