3EOU
| tRNA-guanine transglycosylase in complex with 6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Ritschel, T, Heine, A, Klebe, G. | 登録日 | 2008-09-29 | 公開日 | 2009-09-15 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase Chemmedchem, 4, 2009
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3EOS
| tRNA-guanine transglycosylase in complex with 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Ritschel, T, Heine, A, Klebe, G. | 登録日 | 2008-09-29 | 公開日 | 2009-09-15 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase Chemmedchem, 4, 2009
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4L6B
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4LHH
| Endothiapepsin in complex with 2mM acylhydrazone inhibitor | 分子名称: | (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | 著者 | Radeva, N, Heine, A, Klebe, G. | 登録日 | 2013-07-01 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry. Angew.Chem.Int.Ed.Engl., 53, 2014
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4LAP
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4LEQ
| tRNA guanine transglycosylase (TGT) in complex with Furanoside-Based lin-Benzoguanine 1 | 分子名称: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Ehrmann, F.R, Heine, A, Klebe, G. | 登録日 | 2013-06-26 | 公開日 | 2014-12-24 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.405 Å) | 主引用文献 | Replacement of Water Molecules in a Phosphate Binding Site by Furanoside-Appended lin-Benzoguanine Ligands of tRNA-Guanine Transglycosylase (TGT). Chemistry, 21, 2015
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6HSX
| Thrombin in Complex with a D-Phe-Pro-diaminopyridine derivative | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Ngo, K, Heine, A, Klebe, G. | 登録日 | 2018-10-02 | 公開日 | 2019-10-23 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | 主引用文献 | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins? J.Med.Chem., 63, 2020
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6H0M
| 17beta-hydroxysteroid dehydrogenase type 14 mutant K158A in complex with Nicotinamide Adenine Dinucleotide | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, DIMETHYL SULFOXIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | 著者 | Badran, M, Klebe, G, Heine, A, Marchais-Oberwinkler, S. | 登録日 | 2018-07-10 | 公開日 | 2019-07-31 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | 17beta-hydroxysteroid dehydrogenase type 14 mutant K158A in complex with Nicotinamide Adenine Dinucleotide To Be Published
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4LBU
| tRNA guanine transglycosylase (TGT) in complex with Furanoside-Based lin-Benzoguanine 2 | 分子名称: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Ehrmann, F.R, Heine, A, Klebe, G. | 登録日 | 2013-06-21 | 公開日 | 2014-12-24 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | 主引用文献 | Replacement of Water Molecules in a Phosphate Binding Site by Furanoside-Appended lin-Benzoguanine Ligands of tRNA-Guanine Transglycosylase (TGT). Chemistry, 21, 2015
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6I0W
| Human Carbonic Anhydrase II in complex with 4-Methoxybenzenesulfonamide | 分子名称: | 4-methoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | 著者 | Gloeckner, S, Heine, A, Klebe, G. | 登録日 | 2018-10-26 | 公開日 | 2019-11-20 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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3FGD
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4KTY
| Fibrin-stabilizing factor with a bound ligand | 分子名称: | CALCIUM ION, Coagulation factor XIII A chain, GLYCEROL, ... | 著者 | Stieler, M, Heine, A, Klebe, G. | 登録日 | 2013-05-21 | 公開日 | 2013-12-04 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Structure of Active Coagulation Factor XIII Triggered by Calcium Binding: Basis for the Design of Next-Generation Anticoagulants. Angew.Chem.Int.Ed.Engl., 52, 2013
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4LBT
| Endothiapepsin in complex with 100mM acylhydrazone inhibitor | 分子名称: | (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | 著者 | Radeva, N, Heine, A, Winquist, J, Klebe, G. | 登録日 | 2013-06-21 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.251 Å) | 主引用文献 | Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry. Angew.Chem.Int.Ed.Engl., 53, 2014
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6HXD
| Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide | 分子名称: | 4-butylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | 著者 | Gloeckner, S, Heine, A, Klebe, G. | 登録日 | 2018-10-17 | 公開日 | 2019-10-30 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.119 Å) | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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6HNO
| 17beta-hydroxysteroid dehydrogenase 14 variant S205 - mutant H93A | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | 著者 | Bertoletti, N, Heine, A, Klebe, G, Marchais-Oberwinkler, S. | 登録日 | 2018-09-17 | 公開日 | 2019-07-31 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | 主引用文献 | Mutational and structural studies uncover crucial amino acids determining activity and stability of 17 beta-HSD14. J.Steroid Biochem.Mol.Biol., 189, 2019
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6HR3
| Human Carbonic Anhydrase II in complex with 4-Propylbenzenesulfonamide | 分子名称: | 4-propylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | 著者 | Gloeckner, S, Heine, A, Klebe, G. | 登録日 | 2018-09-26 | 公開日 | 2019-10-09 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.02 Å) | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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6I2D
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6HQX
| Human Carbonic Anhydrase II in complex with 4-Ethylbenzenesulfonamide | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-ethylbenzenesulfonamide, Carbonic anhydrase 2, ... | 著者 | Gloeckner, S, Heine, A, Klebe, G. | 登録日 | 2018-09-25 | 公開日 | 2019-10-09 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.097 Å) | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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4L56
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4KUP
| Endothiapepsin in complex with 20mM acylhydrazone inhibitor | 分子名称: | (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | 著者 | Radeva, N, Heine, A, Klebe, G. | 登録日 | 2013-05-22 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.311 Å) | 主引用文献 | Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry. Angew.Chem.Int.Ed.Engl., 53, 2014
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6I2F
| Human Carbonic Anhydrase II in complex with 4-Propoxybenzenesulfonamide | 分子名称: | 4-propoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | 著者 | Gloeckner, S, Heine, A, Klebe, G. | 登録日 | 2018-11-01 | 公開日 | 2019-11-20 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.198 Å) | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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6I1U
| Human Carbonic Anhydrase II in complex with 4-Ethoxybenzenesulfonamide | 分子名称: | 4-ethoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | 著者 | Gloeckner, S, Heine, A, Klebe, G. | 登録日 | 2018-10-30 | 公開日 | 2019-11-20 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.08 Å) | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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6I3E
| Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide | 分子名称: | 4-butoxybenzenesulfonamide, CITRIC ACID, Carbonic anhydrase 2, ... | 著者 | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | 登録日 | 2018-11-05 | 公開日 | 2019-11-20 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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6I2H
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4KWO
| tRNA guanine transglycosylase (TGT) in complex with Furanoside-Based lin-Benzoguanine 3 | 分子名称: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | 著者 | Ehrmann, F.R, Heine, A, Klebe, G. | 登録日 | 2013-05-24 | 公開日 | 2014-12-24 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | 主引用文献 | Replacement of Water Molecules in a Phosphate Binding Site by Furanoside-Appended lin-Benzoguanine Ligands of tRNA-Guanine Transglycosylase (TGT). Chemistry, 21, 2015
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