5N37
| cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium, DIMETHYL SULFOXIDE, ... | Authors: | Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2017-02-08 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.589 Å) | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A To Be Published
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5N3M
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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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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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5N3F
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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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5I00
| tRNA guanine transglycosylase (TGT) in co-crystallized complex with 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 1,2-ETHANEDIOL, 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, ... | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | Deposit date: | 2016-02-03 | Release date: | 2017-02-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors To be Published
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5N1M
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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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5N39
| cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)pyrrolidine | Descriptor: | (2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | Authors: | Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2017-02-08 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A To Be Published
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5N3K
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5N3A
| cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-amine | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine, DIMETHYL SULFOXIDE, ... | Authors: | Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2017-02-08 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.404 Å) | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A To Be Published
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5N3S
| cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Hydroxybenzamide | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-HYDROXYBENZAMIDE, DIMETHYL SULFOXIDE, ... | Authors: | Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2017-02-08 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 2020
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5N3E
| cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 6-dimethylaminopyridine-3-carboxylic acid | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-(dimethylamino)pyridine-3-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2017-02-08 | Release date: | 2018-03-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.529 Å) | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 2020
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5N3T
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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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4YS1
| Human Aldose Reductase complexed with a ligand with an IDD structure (2) at 1.07 A. | Descriptor: | 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Rechlin, C, Heine, A, Klebe, G. | Deposit date: | 2015-03-16 | Release date: | 2016-03-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | 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
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5I07
| tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 1,2-ETHANEDIOL, 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, ... | Authors: | Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2016-02-03 | Release date: | 2017-02-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors To be Published
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5JS3
| Thermolysin in complex with JC114. | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | Deposit date: | 2016-05-07 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands. J. Med. Chem., 59, 2016
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5NW8
| Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and Fasudil | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, ... | Authors: | Mueller, J.M, Heine, A, Klebe, G. | Deposit date: | 2017-05-05 | Release date: | 2018-05-30 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.086 Å) | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
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5JSS
| Thermolysin in complex with JC149. | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | Deposit date: | 2016-05-09 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands. J. Med. Chem., 59, 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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5L41
| Thermolysin in complex with JC148 (MPD cryo protectant) | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ... | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | Deposit date: | 2016-05-24 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands. J. Med. Chem., 59, 2016
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4ICC
| Crystal structure of human AKR1B10 complexed with NADP+ and JF0064 | Descriptor: | 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Porte, S, de Lera, A.R, Martin, M.J, de la Fuente, J.A, Klebe, G, Farres, J, Pares, X, Podjarny, A. | Deposit date: | 2012-12-10 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.752 Å) | Cite: | Identification of a novel polyfluorinated compound as a lead to inhibit the human enzymes aldose reductase and AKR1B10: structure determination of both ternary complexes and implications for drug design. Acta Crystallogr.,Sect.D, 70, 2014
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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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