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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6YZA
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3M1K
 | | Carbonic Anhydrase in complex with fragment | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 1-hydroxy-2-sulfanylpyridinium, Carbonic anhydrase 2, ... | | 著者 | Schulze Wischeler, J, Heine, A, Klebe, G. | | 登録日 | 2010-03-05 | | 公開日 | 2010-11-17 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Bidentate Zinc chelators for alpha-carbonic anhydrases that produce a trigonal bipyramidal coordination geometry.
Chemmedchem, 5, 2010
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3M2Y
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3MB9
 | | Human Aldose Reductase mutant T113A 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 | 2010-03-25 | | 公開日 | 2011-03-09 | | 最終更新日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.65 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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3MC5
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3M04
 | | Carbonic Anhydrase II in complex with novel sulfonamide inhibitor | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, ZINC ION, ... | | 著者 | Schulze Wischeler, J, Heine, A, Klebe, G, Sandner, N.U. | | 登録日 | 2010-03-02 | | 公開日 | 2011-05-25 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Structural investigation and inhibitor studies on Carbonic Anhydrase II
To be Published
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3M1W
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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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3P17
 | | Thrombin Inhibition by Pyridin Derivatives | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide, Hirudin variant-2, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2010-09-30 | | 公開日 | 2011-11-02 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin.
J.Mol.Biol., 418, 2012
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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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3LZ5
 | | Human aldose reductase mutant T113V complexed with IDD594 | | 分子名称: | Aldose Reductase, CITRIC ACID, IDD594, ... | | 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 (0.95 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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3M14
 | | Carbonic Anhydrase II in complex with novel sulfonamide inhibitor | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, N-[(2Z)-1,3-thiazolidin-2-ylidene]sulfamide, ... | | 著者 | Schulze Wischeler, J, Heine, A, Klebe, G, Sandner, N.U. | | 登録日 | 2010-03-04 | | 公開日 | 2011-05-25 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | Structural investigation and inhibitor studies on Carbonic Anhydrase II
To be Published
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3LZY
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3OWP
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3OXT
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3OOG
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3OVV
 | | Human cAMP-dependent protein kinase in complex with an inhibitor | | 分子名称: | (2S,3S)-butane-2,3-diol, N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-09-17 | | 公開日 | 2011-09-21 | | 最終更新日 | 2013-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | fragment based drug design on PKA
To be Published
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3P0M
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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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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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5O6O
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal 2,6-pyridinketone inhibitor | | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, 2-fluoranyl-3-[6-(4-fluoranyl-3-oxidanyl-phenoxy)pyridin-2-yl]phenol, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | 著者 | Bertoletti, N, Heine, A, Braun, F, Klebe, G, Marchais-Oberwinkler, S. | | 登録日 | 2017-06-07 | | 公開日 | 2018-06-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Eur J Med Chem, 155, 2018
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5O6Z
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal quinoline based inhibitor | | 分子名称: | (4-fluoranyl-3-oxidanyl-phenyl)-quinolin-2-yl-methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | 著者 | Bertoletti, N, Braun, F, Heine, A, Klebe, G, Marchais-Oberwinkler, S. | | 登録日 | 2017-06-07 | | 公開日 | 2018-06-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Eur J Med Chem, 155, 2018
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5O6X
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal quinoline based inhibitor | | 分子名称: | (4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-2-yl)methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | 著者 | Bertoletti, N, Braun, F, Heine, A, Klebe, G, Marchais-Oberwinkler, S. | | 登録日 | 2017-06-07 | | 公開日 | 2018-06-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Eur J Med Chem, 155, 2018
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