3LJO
| Bovine trypsin in complex with UB-THR 11 | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | 著者 | Wegscheid-Gerlach, C, Heine, A, Klebe, G. | 登録日 | 2010-01-26 | 公開日 | 2010-10-06 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties. J.Mol.Biol., 405, 2011
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4PRR
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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 | 分子名称: | 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | 著者 | Neeb, M, Heine, A, Klebe, G. | 登録日 | 2014-03-13 | 公開日 | 2014-07-16 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | 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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4PRT
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3LQG
| Human aldose reductase mutant T113A complexed with IDD388 | 分子名称: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, BROMIDE ION, ... | 著者 | Koch, C, Heine, A, Klebe, G. | 登録日 | 2010-02-09 | 公開日 | 2010-12-15 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors J.Mol.Biol., 406, 2011
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4PR4
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4PUL
| tRNA-Guanine Transglycosylase (TGT) Mutant D102N in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Neeb, M, Heine, A, Klebe, G. | 登録日 | 2014-03-13 | 公開日 | 2014-07-16 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.654 Å) | 主引用文献 | 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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4PUW
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3LBO
| Human aldose reductase mutant T113C complexed with IDD594 | 分子名称: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | 著者 | Koch, C, Heine, A, Klebe, G. | 登録日 | 2010-01-08 | 公開日 | 2010-12-15 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors J.Mol.Biol., 406, 2011
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4PUU
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4PUM
| tRNA-Guanine Transglycosylase (TGT) Mutant D156N in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Neeb, M, Heine, A, Klebe, G. | 登録日 | 2014-03-13 | 公開日 | 2014-07-16 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | 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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3LEP
| Human Aldose Reductase mutant T113C in complex with IDD388 | 分子名称: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, BROMIDE ION, ... | 著者 | Koch, C, Heine, A, Klebe, G. | 登録日 | 2010-01-15 | 公開日 | 2010-12-15 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (0.99 Å) | 主引用文献 | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors J.Mol.Biol., 406, 2011
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4Q4S
| tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-[(thiophen-2-ylmethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Neeb, M, Heine, A, Klebe, G. | 登録日 | 2014-04-15 | 公開日 | 2014-07-09 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.249 Å) | 主引用文献 | 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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3LJJ
| Bovine trypsin in complex with UB-THR 10 | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | 著者 | Wegscheid-Gerlach, C, Heine, A, Klebe, G. | 登録日 | 2010-01-26 | 公開日 | 2010-10-06 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties. J.Mol.Biol., 405, 2011
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3LS7
| Crystal structure of Thermolysin in complex with Xenon | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Behnen, J, Klebe, G, Heine, A, Brumshtein, B. | 登録日 | 2010-02-12 | 公開日 | 2011-02-23 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Old acquantance rediscovered, use of xenon/protein complexes as a generic tool for SAD phasing of in house data To be Published
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4Q4R
| tRNA-Guanine Transglycosylase (TGT) in Complex with 2-{[2-(Morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 2-{[2-(4-Morpholinyl)ethyl]amino}-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Neeb, M, Heine, A, Klebe, G. | 登録日 | 2014-04-15 | 公開日 | 2014-07-09 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.448 Å) | 主引用文献 | 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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4Q8N
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4Q8T
| tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-[(2-phenylethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | 著者 | Neeb, M, Heine, A, Klebe, G. | 登録日 | 2014-04-28 | 公開日 | 2015-05-20 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines To be Published
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4Q8W
| 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]benzoic acid | 分子名称: | 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoic acid, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Neeb, M, Heine, A, Klebe, G. | 登録日 | 2014-04-28 | 公開日 | 2015-05-20 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | 主引用文献 | Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines To be Published
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3LQL
| Human Aldose Reductase mutant T113A complexed with IDD 594 | 分子名称: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | 著者 | Koch, C, Heine, A, Klebe, G. | 登録日 | 2010-02-09 | 公開日 | 2010-12-15 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | 主引用文献 | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors J.Mol.Biol., 406, 2011
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3LD5
| Human aldose reductase mutant T113S complexed with IDD594 | 分子名称: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | 著者 | Koch, C, Heine, A, Klebe, G. | 登録日 | 2010-01-12 | 公開日 | 2010-12-15 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | 主引用文献 | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors J.Mol.Biol., 406, 2011
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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 | 分子名称: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | 著者 | Neeb, M, Heine, A, Klebe, G. | 登録日 | 2014-04-28 | 公開日 | 2015-05-20 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | 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 | 分子名称: | 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION | 著者 | Neeb, M, Heine, A, Klebe, G. | 登録日 | 2014-04-28 | 公開日 | 2015-05-20 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.721 Å) | 主引用文献 | Creating a Resistance Model for TGT: The Effect of Mutations on Flexible lin-Benzoguanine Substituents To be Published
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3LZ3
| Human aldose reductase mutant T113S complexed with IDD388 | 分子名称: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, BROMIDE ION, ... | 著者 | Koch, C, Heine, A, Klebe, G. | 登録日 | 2010-03-01 | 公開日 | 2010-12-15 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.03 Å) | 主引用文献 | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors J.Mol.Biol., 406, 2011
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3LEN
| Human Aldose Reductase mutant T113S complexed with Zopolrestat | 分子名称: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Koch, C, Heine, A, Klebe, G. | 登録日 | 2010-01-15 | 公開日 | 2011-01-19 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | 主引用文献 | Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase Biochim.Biophys.Acta, 1810, 2011
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