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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5JT6
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5JT9
| Thermolysin in complex with JC106. | 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: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.26 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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5JXN
| Thermolysin in complex with JC240. | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | Deposit date: | 2016-05-13 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.38 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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5JVI
| Thermolysin in complex with JC148. | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | Deposit date: | 2016-05-11 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.12 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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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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5JZY
| Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]-L-prolinamide, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-05-17 | Release date: | 2017-06-07 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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5JFD
| Thrombin in complex with (S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-D-arginyl)pyrrolidine-2-carboxamide | Descriptor: | (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-04-19 | Release date: | 2017-05-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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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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5I02
| tRNA guanine transglycosylase (TGT) in co-crystallized complex with 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 1,2-ETHANEDIOL, 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, ... | 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 (1.25 Å) | Cite: | Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors To be Published
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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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3MSF
| Crystal structure of Thermolysin in complex with Urea | Descriptor: | CALCIUM ION, GLYCEROL, Thermolysin, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-04-29 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3N9W
| Crystal structure of 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase (IspD) in complex with 1,2-Propanediol | Descriptor: | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, R-1,2-PROPANEDIOL, S-1,2-PROPANEDIOL | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-05-31 | Release date: | 2011-05-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3PCZ
| Endothiapepsin in complex with benzamidine | Descriptor: | BENZAMIDINE, DIMETHYL SULFOXIDE, Endothiapepsin | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-10-22 | Release date: | 2011-10-19 | Last modified: | 2021-08-04 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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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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3PRS
| Endothiapepsin in complex with ritonavir | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-11-30 | Release date: | 2011-10-26 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3NN7
| Crystal structure of Thermolysin in complex with 2-bromoacetate | Descriptor: | CALCIUM ION, Thermolysin, ZINC ION, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-06-23 | Release date: | 2011-05-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3N21
| Crystal structure of Thermolysin in complex with S-1,2-Propandiol | Descriptor: | CALCIUM ION, S-1,2-PROPANEDIOL, Thermolysin, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-05-17 | Release date: | 2011-05-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3PWW
| Endothiapepsin in complex with saquinavir | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Endothiapepsin, GLYCEROL | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-12-09 | Release date: | 2011-12-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3PVK
| Secreted aspartic protease 2 in complex with benzamidine | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, BENZAMIDINE, Candidapepsin-2, ... | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-12-07 | Release date: | 2011-12-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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4GCX
| tRNA-guanine transglycosylase Y106F, C158V, V233G mutant in complex with preQ1 | Descriptor: | 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Schmidt, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2012-07-31 | Release date: | 2012-08-29 | Last modified: | 2023-09-13 | 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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4GI4
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4GH3
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4GKT
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