6YH2
| tRNA-guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | 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 (1.19 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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3P2V
| Novel Benzothiazepine Inhibitor in Complex with human Aldose Reductase | 分子名称: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid | 著者 | Koch, C, Heine, A, Klebe, G. | 登録日 | 2010-10-04 | 公開日 | 2011-08-24 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.69 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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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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3PMU
| Endothiapepsin in complex with a fragment | 分子名称: | (2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-2-ol, Endothiapepsin | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-11-18 | 公開日 | 2011-11-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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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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3PGI
| Endothiapepsin in complex with a fragment | 分子名称: | Endothiapepsin, GLYCEROL, N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-11-02 | 公開日 | 2011-10-26 | 最終更新日 | 2024-10-09 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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3PI0
| Endothiapepsin in complex with a fragment | 分子名称: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-11-05 | 公開日 | 2011-11-02 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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3PLL
| Endothiapepsin in complex with a fragment | 分子名称: | 2-chlorobenzyl carbamimidothioate, Endothiapepsin, GLYCEROL | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-11-15 | 公開日 | 2011-11-02 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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3PMY
| Endothiapepsin in complex with a fragment | 分子名称: | Endothiapepsin, GLYCEROL, N-(1H-benzimidazol-1-yl)-2-phenylacetamide | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-11-18 | 公開日 | 2011-11-02 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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3PSU
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3PLD
| Endothiapepsin in complex with a fragment | 分子名称: | 4-chlorobenzyl carbamimidothioate, Endothiapepsin, GLYCEROL | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-11-15 | 公開日 | 2011-11-02 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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6YYZ
| tRNA-Guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one, Queuine tRNA-ribosyltransferase, ZINC ION | 著者 | Nguyen, A, Heine, A, Klebe, G. | 登録日 | 2020-05-06 | 公開日 | 2020-05-13 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.21 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
| 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
| 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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3PB5
| Endothiapepsin in complex with a fragment | 分子名称: | Endothiapepsin, GLYCEROL, N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-10-20 | 公開日 | 2011-10-19 | 最終更新日 | 2018-03-07 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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3ONB
| Bond breakage and relocation of a covalently bound bromine of IDD594 in a complex with hAR T113A mutant after extensive radiation dose | 分子名称: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | 著者 | Koch, C, Heine, A, Klebe, G. | 登録日 | 2010-08-28 | 公開日 | 2011-08-17 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Radiation damage reveals promising interaction position J.SYNCHROTRON RADIAT., 18, 2011
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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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3PBD
| Endothiapepsin in complex with a fragment | 分子名称: | 1H-isoindol-3-amine, Endothiapepsin, GLYCEROL | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-10-20 | 公開日 | 2011-10-19 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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3PBZ
| Endothiapepsin in complex with a fragment | 分子名称: | 4-(diethylamino)benzohydrazide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-10-21 | 公開日 | 2011-10-19 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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3PCW
| Endothiapepsin in complex with a fragment | 分子名称: | 4-(trifluoromethyl)benzenecarboximidamide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-10-22 | 公開日 | 2011-10-19 | 最終更新日 | 2024-10-09 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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3PM4
| Endothiapepsin in complex with a fragment | 分子名称: | 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide, Endothiapepsin, GLYCEROL | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-11-16 | 公開日 | 2011-11-02 | 最終更新日 | 2024-10-09 | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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3ONC
| Bond breakage and relocation of a covalently bound bromine of IDD594 in a complex with hAR T113A mutant after moderate radiation dose | 分子名称: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | 著者 | Koch, C, Heine, A, Klebe, G. | 登録日 | 2010-08-28 | 公開日 | 2011-08-17 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.06 Å) | 主引用文献 | Radiation damage reveals promising interaction position J.SYNCHROTRON RADIAT., 18, 2011
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3Q70
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6YNT
| Crystal structure of the cAMP-dependent protein kinase A in complex with aminofasudil and PKI (5-24) | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, ... | 著者 | Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. | 登録日 | 2020-04-14 | 公開日 | 2020-10-14 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | 主引用文献 | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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6YNR
| Crystal structure of the cAMP-dependent protein kinase A in complex with 1,7-Naphthyridin-8-amine (soaked) and PKI (5-24) | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,7-naphthyridin-8-amine, DIMETHYL SULFOXIDE, ... | 著者 | Oebbeke, M, Heine, A, Klebe, G. | 登録日 | 2020-04-14 | 公開日 | 2020-10-14 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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