6YGM
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6YGY
| tRNA-Guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 6-Amino-4-[2-(4-methylphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Nguyen, A, Heine, A, Klebe, G. | Deposit date: | 2020-03-28 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Co-crystallization, nanoESI-MS and 19F NMR reveal dimer disturbing inhibitors and conformational changes at dimer contacts To Be Published
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6YIQ
| tRNA-Guanine Transglycosylase (TGT) in co-crystallized complex (P2) with 6-amino-2-(methylamino)-4-phenethyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 6-amino-2-(methylamino)-4-phenethyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Nguyen, A, Heine, A, Klebe, G. | Deposit date: | 2020-04-01 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Co-crystallization, 19F NMR and nanoESI-MS reveal dimer disturbing inhibitors and conformational changes at dimer contacts To Be Published
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6YQJ
| Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium (soaked) | Descriptor: | 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-04-17 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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6YGW
| TGT W178F mutant labelled mit 5F-Trp crystallised at pH 5.5 | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, CHLORIDE ION, GLYCEROL, ... | Authors: | Nguyen, A, Heine, A, Klebe, G. | Deposit date: | 2020-03-27 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Mutation study on tRNA-guanine transglycosylase within 19F NMR experiments for conformational change analysis To Be Published
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6YGV
| tRNA-Guanine Transglycosylase (TGT) in co-crystallized complex with (E)-N-ethyl-4-oxo-4-phenylbut-2-enamide | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | Authors: | Nguyen, A, Heyder, L, Heine, A, Diederich, W, Klebe, G. | Deposit date: | 2020-03-27 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Ligands disturb dimer contacts To Be Published
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6YIV
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6YIX
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3M2X
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6YGP
| TGT WT labelled mit 5F-Trp crystallised at pH 5.5 | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Nguyen, A, Heine, A, Klebe, G. | Deposit date: | 2020-03-27 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Mutation study on tRNA-guanine transglycosylase within 19F NMR experiments for conformational change analysis To Be Published
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6YHE
| tRNA-Guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 6-amino-4-(2-((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)ethyl)-2-(methylamino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | Descriptor: | 4-[2-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-6-azanyl-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Nguyen, A, Heine, A, Klebe, G. | Deposit date: | 2020-03-29 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Co-crystallization, 19F NMR and nanoESI-MS reveal dimer disturbing inhibitors and conformational changes at dimer contacts To Be Published
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6YIW
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3M64
| Human aldose reductase mutant T113V complexed with IDD393 | Descriptor: | (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Koch, C, Heine, A, Klebe, G. | Deposit date: | 2010-03-15 | Release date: | 2011-03-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase Biochim.Biophys.Acta, 1810, 2011
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6YNA
| Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77, soaked) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-04-13 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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6YQK
| Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative (soaked) | Descriptor: | 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-04-17 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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6YNT
| Crystal structure of the cAMP-dependent protein kinase A in complex with aminofasudil and PKI (5-24) | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, ... | Authors: | Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. | Deposit date: | 2020-04-14 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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6YRY
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6YFW
| TGT H333F mutant crystallised at pH 8.5 | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Nguyen, A, Heine, A, Klebe, G. | Deposit date: | 2020-03-26 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Mutation study on tRNA-guanine transglycosylase for catalysis Testing To Be Published
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6YFX
| TGT Y330F mutant crystallised at pH 5.5 | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Nguyen, A, Heine, A, Klebe, G. | Deposit date: | 2020-03-26 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Mutation study on tRNA-guanine transglycosylase for catalysis Testing To Be Published
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6YGO
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6YH1
| tRNA-guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 6-amino-2-(methylamino)-4-(4-(trifluoromethyl)phenethyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 6-amino-2-(methylamino)-4-(4-(trifluoromethyl)phenethyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Nguyen, A, Heine, A, Klebe, G. | Deposit date: | 2020-03-28 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Co-crystallization, nanoESI-MS and 19F NMR reveal dimer disturbing inhibitors and conformational changes at dimer contacts To Be Published
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6YIS
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6YPS
| Crystal structure of the cAMP-dependent protein kinase A in complex with 4-hydroxybenzamidine | Descriptor: | 4-oxidanylbenzenecarboximidamide, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2020-04-16 | Release date: | 2020-12-09 | Last modified: | 2020-12-30 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 60, 2021
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6YGK
| TGT Y330F mutant crystallised at pH 8.5 | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Nguyen, A, Heine, A, Klebe, G. | Deposit date: | 2020-03-27 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Mutation study on tRNA-guanine transglycosylase for catalysis Testing To Be Published
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6YGZ
| tRNA Guanine Transglycosylase (TGT) labelled with 5-fluoro-tryptophan in co-crystallized complex with 6-Amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Nguyen, A, Heine, A, Klebe, G. | Deposit date: | 2020-03-28 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Co-crystallization, 19F NMR and nanoESI-MS reveal dimer disturbing inhibitors and conformational changes at dimer contacts To Be Published
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