6F14
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![BU of 6f14 by Molmil](/molmil-images/mine/6f14) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline and PKI (5-24) | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... | 著者 | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | 登録日 | 2017-11-21 | 公開日 | 2018-12-12 | 実験手法 | X-RAY DIFFRACTION (1.867 Å) | 主引用文献 | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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4GH1
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![BU of 4gh1 by Molmil](/molmil-images/mine/4gh1) | |
4GIY
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![BU of 4giy by Molmil](/molmil-images/mine/4giy) | |
4FPS
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![BU of 4fps by Molmil](/molmil-images/mine/4fps) | tRNA-Guanine Transglycosylase in complex with adamantyl-substituted lin-benzoguanine ligand | 分子名称: | 6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Immekus, F, Klebe, G. | 登録日 | 2012-06-22 | 公開日 | 2013-07-24 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Studies on TGT homodimer interface To be Published
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4FR6
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![BU of 4fr6 by Molmil](/molmil-images/mine/4fr6) | |
5JFD
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![BU of 5jfd by Molmil](/molmil-images/mine/5jfd) | Thrombin in complex with (S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-D-arginyl)pyrrolidine-2-carboxamide | 分子名称: | (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, ... | 著者 | Sandner, A, Heine, A, Klebe, G. | 登録日 | 2016-04-19 | 公開日 | 2017-05-24 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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4FR1
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![BU of 4fr1 by Molmil](/molmil-images/mine/4fr1) | |
4L6B
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![BU of 4l6b by Molmil](/molmil-images/mine/4l6b) | |
5J9O
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![BU of 5j9o by Molmil](/molmil-images/mine/5j9o) | |
4LAP
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![BU of 4lap by Molmil](/molmil-images/mine/4lap) | |
6ERU
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![BU of 6eru by Molmil](/molmil-images/mine/6eru) | |
5J9N
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![BU of 5j9n by Molmil](/molmil-images/mine/5j9n) | |
5JT5
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![BU of 5jt5 by Molmil](/molmil-images/mine/5jt5) | |
5JT6
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![BU of 5jt6 by Molmil](/molmil-images/mine/5jt6) | |
3GE7
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![BU of 3ge7 by Molmil](/molmil-images/mine/3ge7) | tRNA-guanine transglycosylase in complex with 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-amino-4-{2-[(cyclopentylmethyl)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 | 2009-02-25 | 公開日 | 2009-12-15 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.5 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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3GC4
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![BU of 3gc4 by Molmil](/molmil-images/mine/3gc4) | tRNA-guanine transglycosylase in complex with inhibitor | 分子名称: | 6-amino-4-[2-(benzylamino)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 | 2009-02-21 | 公開日 | 2009-12-15 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.8 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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3EOU
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![BU of 3eou by Molmil](/molmil-images/mine/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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4FSA
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![BU of 4fsa by Molmil](/molmil-images/mine/4fsa) | |
4GCX
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![BU of 4gcx by Molmil](/molmil-images/mine/4gcx) | tRNA-guanine transglycosylase Y106F, C158V, V233G mutant in complex with preQ1 | 分子名称: | 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Schmidt, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | 登録日 | 2012-07-31 | 公開日 | 2012-08-29 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | 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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4FVO
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![BU of 4fvo by Molmil](/molmil-images/mine/4fvo) | |
5L7T
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![BU of 5l7t by Molmil](/molmil-images/mine/5l7t) | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | 分子名称: | (4-fluoranyl-3-oxidanyl-phenyl)-[6-(3-methyl-4-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | 著者 | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | 登録日 | 2016-06-03 | 公開日 | 2016-12-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.983 Å) | 主引用文献 | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme. J. Med. Chem., 59, 2016
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5L7Y
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![BU of 5l7y by Molmil](/molmil-images/mine/5l7y) | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | 分子名称: | (4-fluoranyl-3-oxidanyl-phenyl)-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | 著者 | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | 登録日 | 2016-06-04 | 公開日 | 2016-12-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.912 Å) | 主引用文献 | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme. J. Med. Chem., 59, 2016
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4FU5
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![BU of 4fu5 by Molmil](/molmil-images/mine/4fu5) | |
5L7W
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![BU of 5l7w by Molmil](/molmil-images/mine/5l7w) | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | 著者 | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | 登録日 | 2016-06-04 | 公開日 | 2016-12-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme. J. Med. Chem., 59, 2016
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4GD0
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![BU of 4gd0 by Molmil](/molmil-images/mine/4gd0) | tRNA-guanine transglycosylase Y106F, C158V mutant | 分子名称: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | 著者 | Schmidt, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | 登録日 | 2012-07-31 | 公開日 | 2012-08-29 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | 主引用文献 | 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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