6YGS
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![BU of 6ygs by Molmil](/molmil-images/mine/6ygs) | tRNA-guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-(methylamino)-4-(4-(trifluoromethyl)phenethyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-amino-2-(methylamino)-4-(4-(trifluoromethyl)phenethyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Nguyen, A, Heine, A, Klebe, G. | 登録日 | 2020-03-27 | 公開日 | 2020-04-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Co-crystallization and 19F NMR reveal dimer disturbing inhibitors and conformational changes at dimer contacts To Be Published
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6YHD
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![BU of 6yhd by Molmil](/molmil-images/mine/6yhd) | tRNA-guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 6-amino-4-(2-((2R,3S,4R,5R)-3,4-dihydroxy-5-methoxytetrahydrofuran-2-yl)ethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Nguyen, A, Heine, A, Klebe, G. | 登録日 | 2020-03-28 | 公開日 | 2020-04-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Co-crystallization, nanoESI-MS and 19F NMR reveal dimer disturbing inhibitors and conformational changes at dimer contacts To Be Published
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5A2M
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![BU of 5a2m by Molmil](/molmil-images/mine/5a2m) | Thrombin Inhibitor | 分子名称: | (2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2015-05-20 | 公開日 | 2016-06-01 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Thrombin Inhibition To be Published
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5AFY
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![BU of 5afy by Molmil](/molmil-images/mine/5afy) | Thrombin in complex with 3-chloro-benzamide | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-CHLORO-BENZAMIDE, DIMETHYL SULFOXIDE, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2015-01-27 | 公開日 | 2015-08-26 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
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5AFZ
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![BU of 5afz by Molmil](/molmil-images/mine/5afz) | Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-propyl)-3-phenyl-propanamide | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, N-(BENZYLSULFONYL)-D-PHENYLALANYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2015-01-27 | 公開日 | 2015-08-26 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
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1N2V
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![BU of 1n2v by Molmil](/molmil-images/mine/1n2v) | Crystal Structure of TGT in complex with 2-Butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione | 分子名称: | 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE, Queuine tRNA-ribosyltransferase, ZINC ION | 著者 | Brenk, R, Naerum, L, Graedler, U, Gerber, H.-D, Garcia, G.A, Reuter, K, Stubbs, M.T, Klebe, G. | 登録日 | 2002-10-24 | 公開日 | 2003-04-08 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Virtual screening for submicromolar leads of tRNA-guanine transglycosylase based on a new unexpected binding mode detected by crystal structure analysis J.Med.Chem., 46, 2003
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6YHE
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![BU of 6yhe by Molmil](/molmil-images/mine/6yhe) | tRNA-Guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 6-amino-4-(2-((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)ethyl)-2-(methylamino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | 分子名称: | 4-[2-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-6-azanyl-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION | 著者 | Nguyen, A, Heine, A, Klebe, G. | 登録日 | 2020-03-29 | 公開日 | 2020-04-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Co-crystallization, 19F NMR and nanoESI-MS reveal dimer disturbing inhibitors and conformational changes at dimer contacts To Be Published
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6YGR
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![BU of 6ygr by Molmil](/molmil-images/mine/6ygr) | 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 | 分子名称: | 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | 著者 | Nguyen, A, Heine, A, Klebe, G. | 登録日 | 2020-03-27 | 公開日 | 2020-04-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Co-crystallization and nanoESI-MS reveal dimer disturbing inhibitors and conformational changes at dimer contacts To Be Published
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6YGY
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![BU of 6ygy by Molmil](/molmil-images/mine/6ygy) | tRNA-Guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 6-Amino-4-[2-(4-methylphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | 著者 | Nguyen, A, Heine, A, Klebe, G. | 登録日 | 2020-03-28 | 公開日 | 2020-04-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | 主引用文献 | Co-crystallization, nanoESI-MS and 19F NMR reveal dimer disturbing inhibitors and conformational changes at dimer contacts To Be Published
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6YGZ
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![BU of 6ygz by Molmil](/molmil-images/mine/6ygz) | tRNA Guanine Transglycosylase (TGT) labelled with 5-fluoro-tryptophan in co-crystallized complex with 6-Amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | 著者 | Nguyen, A, Heine, A, Klebe, G. | 登録日 | 2020-03-28 | 公開日 | 2020-04-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Co-crystallization, 19F NMR and nanoESI-MS reveal dimer disturbing inhibitors and conformational changes at dimer contacts To Be Published
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6YGX
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![BU of 6ygx by Molmil](/molmil-images/mine/6ygx) | tRNA-guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 6-amino-2-(methylamino)-4-(2-((2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxytetrahydro-2H-pyran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | 分子名称: | 6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION | 著者 | Nguyen, A, Heine, A, Klebe, G. | 登録日 | 2020-03-27 | 公開日 | 2020-04-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Co-crystallization, nanoESI-MS and 19F NMR reveal dimer disturbing inhibitors and conformational changes at dimer contacts To Be Published
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1Q66
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![BU of 1q66 by Molmil](/molmil-images/mine/1q66) | CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-AMINO-6-AMINOMETHYL-8-phenylsulfanylmethyl-3H-QUINAZOLIN-4-ONE crystallized at pH 5.5 | 分子名称: | 2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H-QUINAZOLIN-4-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | 著者 | Brenk, R, Meyer, E, Reuter, K, Stubbs, M.T, Garcia, G.A, Klebe, G. | 登録日 | 2003-08-12 | 公開日 | 2004-04-13 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening. J.Mol.Biol., 338, 2004
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4Y3P
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![BU of 4y3p by Molmil](/molmil-images/mine/4y3p) | Endothiapepsin in complex with fragment 17 | 分子名称: | 1-(6-methylpyrimidin-4-yl)azepane, Endothiapepsin, GLYCEROL | 著者 | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | 登録日 | 2015-02-10 | 公開日 | 2016-02-17 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y4A
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![BU of 4y4a by Molmil](/molmil-images/mine/4y4a) | |
4Y4U
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![BU of 4y4u by Molmil](/molmil-images/mine/4y4u) | Endothiapepsin in complex with fragment 14 | 分子名称: | 1-(4-bromo-2-chlorophenyl)-3-methylthiourea, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | 著者 | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | 登録日 | 2015-02-11 | 公開日 | 2016-03-02 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.754 Å) | 主引用文献 | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y51
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![BU of 4y51 by Molmil](/molmil-images/mine/4y51) | |
4Y3W
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![BU of 4y3w by Molmil](/molmil-images/mine/4y3w) | Endothiapepsin in complex with fragment 35 | 分子名称: | (2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine, 1,2-ETHANEDIOL, Endothiapepsin, ... | 著者 | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | 登録日 | 2015-02-10 | 公開日 | 2016-02-17 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | Crystallographic Fragment Screening of an Entire Library To Be Published
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4YCY
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![BU of 4ycy by Molmil](/molmil-images/mine/4ycy) | |
4Y53
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![BU of 4y53 by Molmil](/molmil-images/mine/4y53) | Endothiapepsin in complex with fragment 54 | 分子名称: | 1,2-ETHANEDIOL, 3-(3,4-difluorophenyl)imidazo[2,1-c][1,2,4]triazine, Endothiapepsin, ... | 著者 | Radeva, N, Heine, A, Klebe, G. | 登録日 | 2015-02-11 | 公開日 | 2016-03-02 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y43
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![BU of 4y43 by Molmil](/molmil-images/mine/4y43) | Endothiapepsin in complex with fragment 42 | 分子名称: | (1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine, 1,2-ETHANEDIOL, Endothiapepsin, ... | 著者 | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | 登録日 | 2015-02-10 | 公開日 | 2016-02-17 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Crystallographic Fragment Screening of an Entire Library To Be Published
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1Q63
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![BU of 1q63 by Molmil](/molmil-images/mine/1q63) | CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2,6-Diamino-8-(1H-imidazol-2-ylsulfanylmethyl)-3H-quinazoline-4-one crystallized at pH 5.5 | 分子名称: | 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINAZOLINE-4-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | 著者 | Brenk, R, Meyer, E, Reuter, K, Stubbs, M.T, Garcia, G.A, Klebe, G. | 登録日 | 2003-08-12 | 公開日 | 2004-04-13 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening. J.Mol.Biol., 338, 2004
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1Q65
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![BU of 1q65 by Molmil](/molmil-images/mine/1q65) | CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2,6-DIAMINO-8-(2-dimethylaminoethylsulfanylmethyl)-3H-QUINAZOLIN-4-ONE crystallized at pH 5.5 | 分子名称: | 2,6-DIAMINO-8-(2-DIMETHYLAMINOETHYLSULFANYLMETHYL)-3H-QUINAZOLIN-4-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | 著者 | Brenk, R, Meyer, E, Reuter, K, Stubbs, M.T, Garcia, G.A, Klebe, G. | 登録日 | 2003-08-12 | 公開日 | 2004-04-13 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening. J.Mol.Biol., 338, 2004
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4Y5G
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1Q4W
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![BU of 1q4w by Molmil](/molmil-images/mine/1q4w) | CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE | 分子名称: | 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | 著者 | Brenk, R, Meyer, E, Reuter, K, Stubbs, M.T, Garcia, G.A, Klebe, G. | 登録日 | 2003-08-04 | 公開日 | 2004-04-13 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening. J.Mol.Biol., 338, 2004
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6Y2O
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![BU of 6y2o by Molmil](/molmil-images/mine/6y2o) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1,7-Naphthyridin-8-amine and PKI (5-24) | 分子名称: | 1,7-naphthyridin-8-amine, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, ... | 著者 | Oebbeke, M, Heine, A, Klebe, G. | 登録日 | 2020-02-17 | 公開日 | 2020-09-30 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.01 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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