6ZZ2
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![BU of 6zz2 by Molmil](/molmil-images/mine/6zz2) | Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | Authors: | Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H. | Deposit date: | 2020-08-03 | Release date: | 2021-08-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.14885437 Å) | Cite: | Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin To Be Published
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7AC9
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![BU of 7ac9 by Molmil](/molmil-images/mine/7ac9) | Thrombin in complex with D-arginine (j77) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-ARGININE, DIMETHYL SULFOXIDE, ... | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | Deposit date: | 2020-09-10 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.393 Å) | Cite: | Thrombin in complex with D-arginine (j77) To be published
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7APM
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![BU of 7apm by Molmil](/molmil-images/mine/7apm) | tRNA-guanine transglycosylase H319C mutant spin-labeled with MTSL. | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-10-18 | Release date: | 2020-10-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance. Angew.Chem.Int.Ed.Engl., 60, 2021
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2Z7K
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![BU of 2z7k by Molmil](/molmil-images/mine/2z7k) | tRNA-Guanine transglycosylase (TGT) in complex with 2-Amino-lin-Benzoguanine | Descriptor: | 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Ritschel, T, Heine, A, Klebe, G. | Deposit date: | 2007-08-24 | Release date: | 2008-08-26 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGT Chembiochem, 10, 2009
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6YGV
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![BU of 6ygv by Molmil](/molmil-images/mine/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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6YIX
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![BU of 6yix by Molmil](/molmil-images/mine/6yix) | |
6YGW
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![BU of 6ygw by Molmil](/molmil-images/mine/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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6YIV
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6YFW
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![BU of 6yfw by Molmil](/molmil-images/mine/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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6YGO
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6YGP
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![BU of 6ygp by Molmil](/molmil-images/mine/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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6YIS
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![BU of 6yis by Molmil](/molmil-images/mine/6yis) | |
6YIW
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![BU of 6yiw by Molmil](/molmil-images/mine/6yiw) | |
7AZV
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![BU of 7azv by Molmil](/molmil-images/mine/7azv) | |
7AXY
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![BU of 7axy by Molmil](/molmil-images/mine/7axy) | |
7AYW
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![BU of 7ayw by Molmil](/molmil-images/mine/7ayw) | |
7B1U
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![BU of 7b1u by Molmil](/molmil-images/mine/7b1u) | Crystal structure of a shortened IpgC variant in complex with 3-(3,4-difluorophenyl)-1H,4H,6H,7H-imidazo[2,1-c][1,2,4]triazine | Descriptor: | 3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine, CHLORIDE ION, Chaperone protein IpgC, ... | Authors: | Gardonyi, M, Heine, A, Klebe, G. | Deposit date: | 2020-11-25 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Crystal structure of a shortened IpgC variant in complex with 3-(3,4-difluorophenyl)-1H,4H,6H,7H-imidazo[2,1-c][1,2,4]triazine To be published
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6I2D
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![BU of 6i2d by Molmil](/molmil-images/mine/6i2d) | |
6YGK
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![BU of 6ygk by Molmil](/molmil-images/mine/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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6YIT
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6YIY
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![BU of 6yiy by Molmil](/molmil-images/mine/6yiy) | |
6I2C
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![BU of 6i2c by Molmil](/molmil-images/mine/6i2c) | Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and Fasudil | Descriptor: | 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, beta-D-ribopyranose, ... | Authors: | Mueller, J.M, Heine, A, Klebe, G. | Deposit date: | 2018-11-01 | Release date: | 2019-05-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.82 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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6I2A
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![BU of 6i2a by Molmil](/molmil-images/mine/6i2a) | Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and Fasudil | Descriptor: | 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, beta-D-ribopyranose, ... | Authors: | Mueller, J.M, Heine, A, Klebe, G. | Deposit date: | 2018-11-01 | Release date: | 2019-05-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.75 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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4PUJ
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![BU of 4puj by Molmil](/molmil-images/mine/4puj) | tRNA-Guanine Transglycosylase (TGT) 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, CHLORIDE ION, GLYCEROL, ... | Authors: | Neeb, M, Heine, A, Klebe, G. | Deposit date: | 2014-03-13 | Release date: | 2014-07-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme. J.Med.Chem., 57, 2014
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4Q4Q
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![BU of 4q4q by Molmil](/molmil-images/mine/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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