1P0D
| CRYSTAL STRUCTURE OF ZYMOMONAS MOBILIS tRNA-GUANINE TRANSGLYCOSYLASE (TGT) CRYSTALLISED AT PH 5.5 | Descriptor: | Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Brenk, R, Stubbs, M.T, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2003-04-10 | Release date: | 2003-09-30 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Flexible adaptations in the structure of the tRNA-modifying enzyme
tRNA-guanine transglycosylase and their implications for substrate selectivity,
reaction mechanism and structure-based drug design Chembiochem, 4, 2003
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1P0B
| Crystal Structure Of tRNA-Guanine Transglycosylase (TGT) From Zymomonas mobilis Complexed With Archaeosine Precursor, Preq0 | Descriptor: | 2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Brenk, R, Stubbs, M.T, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2003-04-10 | Release date: | 2003-09-30 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Flexible adaptations in the structure of the tRNA-modifying enzyme tRNA-guanine transglycosylase
and their implications for substrate selectivity, reaction mechanism and structure-based drug design Chembiochem, 4, 2003
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1OZQ
| CRYSTAL STRUCTURE OF THE MUTATED TRNA-GUANINE TRANSGLYCOSYLASE (TGT)Y106F COMPLEXED WITH PREQ1 | Descriptor: | 7-DEAZA-7-AMINOMETHYL-GUANINE, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Brenk, R, Stubbs, M.T, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2003-04-09 | Release date: | 2003-09-30 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Flexible adaptations in the structure of the tRNA-modifying enzyme tRNA-guanine transglycosylase
and their implications for substrate selectivity, reaction mechanism and structure-based drug design Chembiochem, 4, 2003
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1OZM
| Y106F mutant of Z. mobilis TGT | Descriptor: | Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Brenk, R, Stubbs, M.T, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2003-04-09 | Release date: | 2003-09-30 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Flexible adaptations in the structure of the tRNA-modifying enzyme
tRNA-guanine transglycosylase and their implications for substrate selectivity,
reaction mechanism and structure-based drug design Chembiochem, 4, 2003
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1P0E
| CRYSTAL STRUCTURE OF ZYMOMONAS MOBILIS tRNA-GUANINE TRANSGLYCOSYLASE (TGT) COCRYSTALLISED WITH PREQ1 AT PH 5.5 | Descriptor: | 7-DEAZA-7-AMINOMETHYL-GUANINE, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Brenk, R, Stubbs, M.T, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2003-04-10 | Release date: | 2003-09-30 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Flexible adaptations in the structure of the tRNA-modifying enzyme tRNA-guanine transglycosylase
and their implications for substrate selectivity, reaction mechanism and structure-based drug design Chembiochem, 4, 2003
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3U98
| Human Thrombin In Complex With MI001 | Descriptor: | (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-10-18 | Release date: | 2012-10-24 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Thrombin Inhibition To be Published
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1OQ5
| CARBONIC ANHYDRASE II IN COMPLEX WITH NANOMOLAR INHIBITOR | Descriptor: | 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, Carbonic anhydrase II, ZINC ION | Authors: | Weber, A, Casini, A, Heine, A, Kuhn, D, Supuran, C.T, Scozzafava, A, Klebe, G. | Deposit date: | 2003-03-07 | Release date: | 2004-03-23 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition. J.Med.Chem., 47, 2004
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3U9A
| Human Thrombin In Complex With MI330 | Descriptor: | (2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2S)-2-[(3-chloranyl-4-methoxy-phenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-10-18 | Release date: | 2012-10-24 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Thrombin Inhibition To be Published
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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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4DY1
| tRNA-guanine transglycosylase F92C C158S C281S mutant | Descriptor: | CHLORIDE ION, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Jakobi, S, Heine, A, Klebe, G. | Deposit date: | 2012-02-28 | Release date: | 2013-03-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.045 Å) | Cite: | What Glues a Homodimer Together: Systematic Analysis of the Stabilizing Effect of an Aromatic Hot Spot in the Protein-Protein Interface of the tRNA-Modifying Enzyme Tgt. Acs Chem.Biol., 10, 2015
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1S38
| CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE | Descriptor: | 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE, ZINC ION, tRNA guanine transglycosylase | Authors: | Meyer, E.A, Furler, M, Diederich, F, Brenk, R, Klebe, G. | Deposit date: | 2004-01-12 | Release date: | 2004-07-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Synthesis and In vitro Evaluation of 2-Aminoquinazolin-4(3H)-one-based Inhibitors for tRNA-Guanine Transglycosylase (TGT) HELV.CHIM.ACTA, 87, 2004
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1SNY
| Carbonyl reductase Sniffer of D. melanogaster | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, sniffer CG10964-PA | Authors: | Sgraja, T, Ulschmid, J, Becker, K, Schneuwly, S, Klebe, G, Reuter, K, Heine, A. | Deposit date: | 2004-03-12 | Release date: | 2004-09-28 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural Insights into the Neuroprotective-acting Carbonyl Reductase Sniffer of Drosophila melanogaster. J.Mol.Biol., 342, 2004
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4FRC
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6F14
| Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline and PKI (5-24) | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2017-11-21 | Release date: | 2018-12-12 | Method: | X-RAY DIFFRACTION (1.867 Å) | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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5JGO
| tRNA guanine Transglycosylase (TGT) in co-crystallized complex with allyl (2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl)carbamate | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | Deposit date: | 2016-04-20 | Release date: | 2017-05-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Carbamate-protected lin-Benzoguanines as promising candidates for improving solubility and membrane permeability To be published
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5JGM
| tRNA guanine Transglycosylase (TGT) in co-crystallized complex with ethyl (2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl)carbamate | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | Authors: | Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2016-04-20 | Release date: | 2017-05-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Carbamate-protected lin-Benzoguanines as promising candidates for improving solubility and membrane permeability To be Published
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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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5JXQ
| TRNA-GUANINE TRANSGLYCOSYLASE (TGT) IN COMPLEX WITH 6-AMINO-2-{[4-(2-HYDROXYETHYL)PHENETHYL]AMINO}-1,7-DIHYDRO-8H-IMIDAZO[4,5-g]QUINAZOLIN-8-ONE | Descriptor: | 6-amino-2-({2-[4-(2-hydroxyethyl)phenyl]ethyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | Authors: | Neeb, M, Heine, A, Klebe, G. | Deposit date: | 2016-05-13 | Release date: | 2016-08-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Occupying a flat subpocket in a tRNA-modifying enzyme with ordered or disordered side chains: Favorable or unfavorable for binding? Bioorg.Med.Chem., 24, 2016
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5JSW
| tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((3a'R,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[[1,3]dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl)methyl)amino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | Descriptor: | 1,2-ETHANEDIOL, 6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name), CHLORIDE ION, ... | Authors: | Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2016-05-09 | Release date: | 2017-05-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Application of carbohydrates based lin-benzoguanines in a solvent-exposed subpocket of the tRNA-modifying Enzyme TGT To be Published
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5JSV
| tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl)amino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2016-05-09 | Release date: | 2017-05-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Application of carbohydrates based lin-benzoguanines in a solvent-exposed subpocket of the tRNA-modifying Enzyme TGT To be Published
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1K5H
| 1-deoxy-D-xylulose-5-phosphate reductoisomerase | Descriptor: | 1-deoxy-D-xylulose-5-phosphate reductoisomerase | Authors: | Reuter, K, Sanderbrand, S, Jomaa, H, Wiesner, J, Steinbrecher, I, Beck, E, Hintz, M, Klebe, G, Stubbs, M.T. | Deposit date: | 2001-10-10 | Release date: | 2002-02-27 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of 1-deoxy-D-xylulose-5-phosphate reductoisomerase, a crucial enzyme in the non-mevalonate pathway of isoprenoid biosynthesis. J.Biol.Chem., 277, 2002
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1K4G
| CRYSTAL STRUCTURE OF TRNA-GUANINE TRANSGLYCOSYLASE (TGT) COMPLEXED WITH 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINAZOLINE-4-ONE | Descriptor: | 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINAZOLINE-4-ONE, TRNA-GUANINE TRANSGLYCOSYLASE, ZINC ION | Authors: | Brenk, R, Meyer, E.A, Castellano, R.K, Furler, M, Stubbs, M.T, Klebe, G, Diederich, F. | Deposit date: | 2001-10-08 | Release date: | 2002-04-24 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | De novo design, synthesis, and in vitro evaluation of inhibitors for prokaryotic tRNA-guanine transglycosylase: a dramatic sulfur effect on binding affinity. ChemBioChem, 3, 2002
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1K4H
| CRYSTAL STRUCTURE OF TRNA-GUANINE TRANSGLYCOSYLASE (TGT) COMPLEXED WITH 2,6-Diamino-8-propylsulfanylmethyl-3H-quinazoline-4-one | Descriptor: | 2,6-DIAMINO-8-PROPYLSULFANYLMETHYL-3H-QUINAZOLINE-4-ONE, TRNA-GUANINE-TRANSGLYCOSYLASE, ZINC ION | Authors: | Brenk, R, Meyer, E.A, Castellano, R.K, Furler, M, Stubbs, M.T, Klebe, G, Diederich, F. | Deposit date: | 2001-10-08 | Release date: | 2002-04-24 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | De novo design, synthesis, and in vitro evaluation of inhibitors for prokaryotic tRNA-guanine transglycosylase: a dramatic sulfur effect on binding affinity. Chembiochem, 3, 2002
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