3M1W
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3M5T
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5SW3
| Crystal Structure of TGT in complex with 3-Pyridinecarboxylic acid, 6-(dimethylamino) | Descriptor: | 6-(dimethylamino)pyridine-3-carboxylic acid, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Hassaan, E, Heine, A, Klebe, G. | Deposit date: | 2016-08-08 | Release date: | 2017-07-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies. Chemmedchem, 15, 2020
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5UTJ
| Crystal Structure of TGT in complex with 2,6-dioxy-8-azapurine, 2,6-dioxy-8-azapurine, 2,6-dioxy-8-azapurine | Descriptor: | 8-AZAXANTHINE, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Hassaan, E, Heine, A, Klebe, G. | Deposit date: | 2017-02-15 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.549 Å) | Cite: | Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies. Chemmedchem, 15, 2020
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3UTU
| High affinity inhibitor of human thrombin | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Steinmetzer, T, Heine, A, Klebe, G. | Deposit date: | 2011-11-26 | Release date: | 2012-08-29 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Beyond heparinization: design of highly potent thrombin inhibitors suitable for surface coupling Chemmedchem, 7, 2012
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5V3C
| Crystal structure of TGT in complex with 4-(aminomethane)cyclohexane-1-carboxylic acid | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Queuine tRNA-ribosyltransferase, ... | Authors: | Hassaan, E, Heine, A, Klebe, G. | Deposit date: | 2017-03-07 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.419 Å) | Cite: | Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies. Chemmedchem, 15, 2020
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5UTI
| Crystal Structure of TGT in complex with fragment in preQ1 pocket | Descriptor: | DIMETHYL SULFOXIDE, L-CANAVANINE, Queuine tRNA-ribosyltransferase, ... | Authors: | Hassaan, E, Heine, A, Klebe, G. | Deposit date: | 2017-02-15 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies. Chemmedchem, 15, 2020
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5EN4
| Complex of 17-beta-hydroxysteroid dehydrogenase type 14 with inhibitor. | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | Deposit date: | 2015-11-09 | Release date: | 2016-11-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme. J. Med. Chem., 59, 2016
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2DV0
| 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
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2DUX
| 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
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2DUZ
| 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
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2FZ8
| 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
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2FZB
| 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
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2FZ9
| 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
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2FZD
| 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
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3UNT
| tRNA-guanine transglycosylase E339Q mutant | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Jakobi, S, Heine, A, Klebe, G. | Deposit date: | 2011-11-16 | Release date: | 2012-11-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Hot-spot analysis to dissect the functional protein-protein interface of a tRNA-modifying enzyme. Proteins, 82, 2014
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3UVI
| tRNA-guanine transglycosylase C158S C281S W326E E339Q mutant | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Jakobi, S, Heine, A, Klebe, G. | Deposit date: | 2011-11-30 | Release date: | 2012-11-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Hot-spot analysis to dissect the functional protein-protein interface of a tRNA-modifying enzyme. Proteins, 82, 2014
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3UWJ
| Human Thrombin In Complex With MI353 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-12-02 | Release date: | 2012-12-12 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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5EGR
| tRNA guanine transglycosylase (TGT) in complex with an Immucillin derivative | Descriptor: | 1,2-ETHANEDIOL, 2-azanyl-7-[(2~{S},3~{R},5~{S})-5-(hydroxymethyl)-3-oxidanyl-pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one, GLYCEROL, ... | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | Deposit date: | 2015-10-27 | Release date: | 2016-11-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Synthesis of an Immucillin Derivative as a Class of tRNA-Guanine Transglycosylase Inhibitors: Exploration of a Transition State Analogous Binding Mode To be Published
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5EG4
| BOVINE TRYPSIN IN COMPLEX WITH CYCLIC INHIBITOR | Descriptor: | (13S,16R)-N-(4-carbamimidoylbenzyl)-16-((N-cyclohexylsulfamoyl)amino)-3,9,15-trioxo-2,10,14-triaza-6(1,4)-piperazina-1, 11(1,4)-dibenzenacycloheptadecaphane-13-carboxamide, ACETATE ION, ... | Authors: | Knoerlein, A, Wagner, S, Heine, A, Steinmetzer, T, Klebe, G. | Deposit date: | 2015-10-26 | Release date: | 2016-07-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Optimization of Cyclic Plasmin Inhibitors: From Benzamidines to Benzylamines. J.Med.Chem., 59, 2016
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5DPF
| Thermolysin in complex with inhibitor. | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2015-09-12 | Release date: | 2015-10-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data. J. Comput. Aided Mol. Des., 29, 2015
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5IS4
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4H57
| Thermolysin inhibition | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Englert, L, Biela, A, Heine, A, Klebe, G. | Deposit date: | 2012-09-18 | Release date: | 2012-10-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Dissecting the hydrophobic effect on the molecular level: the role of water, enthalpy, and entropy in ligand binding to thermolysin. Angew.Chem.Int.Ed.Engl., 52, 2013
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5ISJ
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2IKG
| 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
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