3FGD
| Drugscore FP: Thermoylsin in complex with fragment. | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Englert, L, Heine, A, Klebe, G. | Deposit date: | 2008-12-05 | Release date: | 2009-12-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Drugscore FP: Profiling Protein-Ligand Interactions using Fingerprint Simplicity paired with Knowledge-Based Potential Fields To be Published
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1Q66
| CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-AMINO-6-AMINOMETHYL-8-phenylsulfanylmethyl-3H-QUINAZOLIN-4-ONE crystallized at pH 5.5 | Descriptor: | 2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H-QUINAZOLIN-4-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Brenk, R, Meyer, E, Reuter, K, Stubbs, M.T, Garcia, G.A, Klebe, G. | Deposit date: | 2003-08-12 | Release date: | 2004-04-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening. J.Mol.Biol., 338, 2004
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1Q4W
| CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE | Descriptor: | 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Brenk, R, Meyer, E, Reuter, K, Stubbs, M.T, Garcia, G.A, Klebe, G. | Deposit date: | 2003-08-04 | Release date: | 2004-04-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening. J.Mol.Biol., 338, 2004
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1Q63
| CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2,6-Diamino-8-(1H-imidazol-2-ylsulfanylmethyl)-3H-quinazoline-4-one crystallized at pH 5.5 | Descriptor: | 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINAZOLINE-4-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Brenk, R, Meyer, E, Reuter, K, Stubbs, M.T, Garcia, G.A, Klebe, G. | Deposit date: | 2003-08-12 | Release date: | 2004-04-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening. J.Mol.Biol., 338, 2004
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1Q65
| CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2,6-DIAMINO-8-(2-dimethylaminoethylsulfanylmethyl)-3H-QUINAZOLIN-4-ONE crystallized at pH 5.5 | Descriptor: | 2,6-DIAMINO-8-(2-DIMETHYLAMINOETHYLSULFANYLMETHYL)-3H-QUINAZOLIN-4-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Brenk, R, Meyer, E, Reuter, K, Stubbs, M.T, Garcia, G.A, Klebe, G. | Deposit date: | 2003-08-12 | Release date: | 2004-04-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening. J.Mol.Biol., 338, 2004
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4H6E
| tRNA-guanine transglycosylase Y106F, C158V, V233G mutant apo structure | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2012-09-19 | Release date: | 2012-11-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor. Plos One, 8, 2013
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4Q8U
| tRNA-Guanine Transglycosylase (TGT) in Complex with Methyl 4-[2-({6-amino-8-oxo-1H,7H,8H-imidazo[4,5-g]quinazolin-2-yl}amino)ethyl]benzoate | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | Authors: | Neeb, M, Heine, A, Klebe, G. | Deposit date: | 2014-04-28 | Release date: | 2015-05-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines To be Published
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4Q8Q
| tRNA-Guanine Transglycosylase (TGT) Mutant V262C in Complex with 6-Amino-2-{[2-(morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Neeb, M, Heine, A, Klebe, G. | Deposit date: | 2014-04-28 | Release date: | 2015-05-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.721 Å) | Cite: | Creating a Resistance Model for TGT: The Effect of Mutations on Flexible lin-Benzoguanine Substituents To be Published
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4Q4Q
| tRNA-Guanine Transglycosylase (TGT) in Complex with 2-[(Thiophen-2-ylmethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Neeb, M, Heine, A, Klebe, G. | Deposit date: | 2014-04-15 | Release date: | 2014-07-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme. J.Med.Chem., 57, 2014
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4QBX
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4Q8V
| tRNA-Guanine Transglycosylase (TGT) in Complex with 4-[2-({6-Amino-8-oxo-1H,7H,8H-imidazo[4,5-g]quinazolin-2-yl}amino)ethyl]benzonitrile | Descriptor: | 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Neeb, M, Heine, A, Klebe, G. | Deposit date: | 2014-04-28 | Release date: | 2015-05-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.396 Å) | Cite: | Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines To be Published
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4Q4O
| tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-{[2-(piperidin-1-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 6-amino-2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Neeb, M, Heine, A, Klebe, G. | Deposit date: | 2014-04-15 | Release date: | 2014-07-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme. J.Med.Chem., 57, 2014
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4Q8O
| tRNA-Guanine Transglycosylase (TGT) Mutant V262T in Complex with 6-Amino-2-{[2-(morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Neeb, M, Heine, A, Klebe, G. | Deposit date: | 2014-04-28 | Release date: | 2015-05-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.887 Å) | Cite: | Creating a Resistance Model for TGT: The Effect of Mutations on Flexible lin-Benzoguanine Substituents To be Published
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4Q7B
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4Q8P
| tRNA-Guanine Transglycosylase (TGT) Mutant V262D in Complex with 6-Amino-2-{[2-(morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Neeb, M, Heine, A, Klebe, G. | Deposit date: | 2014-04-28 | Release date: | 2015-05-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Creating a Resistance Model for TGT: The Effect of Mutations on Flexible lin-Benzoguanine Substituents To be Published
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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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4Q4M
| tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-4-phenyl-1,2-dihydro-1,3,5-triazin-2-one | Descriptor: | 6-amino-4-phenyl-1,3,5-triazin-2(1H)-one, DIMETHYL SULFOXIDE, Queuine tRNA-ribosyltransferase, ... | Authors: | Neeb, M, Heine, A, Klebe, G. | Deposit date: | 2014-04-15 | Release date: | 2015-06-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.621 Å) | Cite: | 5-Azacytosines as a Novel Scaffold to Inhibit Z. mobilis TGT with Expected Improved Bioavailability and Synthetic Accessibility To be Published
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4HQV
| tRNA-guanine transglycosylase Y106F, C158V, V233G mutant in complex with queuine | Descriptor: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2012-10-26 | Release date: | 2012-11-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor. Plos One, 8, 2013
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4Q4P
| tRNA-Guanine Transglycosylase (TGT) in Complex with 2-{[2-(PIPERIDIN-1-YL)ETHYL]AMINO}-3,5-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE | Descriptor: | 2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Neeb, M, Heine, A, Klebe, G. | Deposit date: | 2014-04-15 | Release date: | 2014-07-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.539 Å) | Cite: | Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme. J.Med.Chem., 57, 2014
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1R5Y
| Crystal Structure of TGT in complex with 2,6-Diamino-3H-Quinazolin-4-one Crystallized at PH 5.5 | Descriptor: | 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Brenk, R, Meyer, E, Reuter, K, Garcia, G.A, Stubbs, M.T, Klebe, G. | Deposit date: | 2003-10-13 | Release date: | 2004-04-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening. J.Mol.Biol., 338, 2004
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4Q8M
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4HTB
| tRNA-guanine transglycosylase Y330C mutant in space group C2 | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, ZINC ION, ... | Authors: | Jakobi, S, Klebe, G. | Deposit date: | 2012-11-01 | Release date: | 2013-11-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 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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4QX4
| Human Aldose Reductase complexed with a ligand with a new scaffold at 1.26 A | Descriptor: | (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 | Authors: | Rechlin, C, Heine, A, Klebe, G. | Deposit date: | 2014-07-18 | Release date: | 2015-04-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.259 Å) | Cite: | Identification of novel aldose reductase inhibitors based on carboxymethylated mercaptotriazinoindole scaffold. J.Med.Chem., 58, 2015
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4QR6
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4JBR
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