5DR8
 
 | | Endothiapepsin in complex with fragment 330 | | 分子名称: | 2-chlorobenzohydrazide, ACETATE ION, Endothiapepsin, ... | | 著者 | Heine, A, Knoerlein, A, Schiebel, J, Klebe, G. | | 登録日 | 2015-09-15 | | 公開日 | 2016-09-28 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Crystallographic Fragment Screening of an Entire Library
To Be Published
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1Y5X
 | | tRNA-guanine Transglycosylase (TGT) in complex with 6-Amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | 分子名称: | 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | | 著者 | Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G. | | 登録日 | 2004-12-03 | | 公開日 | 2005-12-13 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding
J.Mol.Biol., 370, 2007
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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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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
 | | 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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1Y5W
 | | tRNA-guanine Transglycosylase (TGT) in 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, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G. | | 登録日 | 2004-12-03 | | 公開日 | 2005-12-13 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding
J.Mol.Biol., 370, 2007
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1Y5V
 | | tRNA-Guanine Transglycosylase (TGT) in 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, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G. | | 登録日 | 2004-12-03 | | 公開日 | 2005-12-13 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding
J.Mol.Biol., 370, 2007
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5J9M
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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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1R5Y
 | | Crystal Structure of TGT in complex with 2,6-Diamino-3H-Quinazolin-4-one Crystallized at PH 5.5 | | 分子名称: | 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | | 著者 | Brenk, R, Meyer, E, Reuter, K, Garcia, G.A, Stubbs, M.T, Klebe, G. | | 登録日 | 2003-10-13 | | 公開日 | 2004-04-13 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.2 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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6I2B
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and RKp117 | | 分子名称: | UPF0418 protein FAM164A, [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, beta-D-ribopyranose, ... | | 著者 | Mueller, J.M, Heine, A, Klebe, G. | | 登録日 | 2018-11-01 | | 公開日 | 2019-05-15 | | 最終更新日 | 2021-03-17 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
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4H57
 | | Thermolysin inhibition | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Englert, L, Biela, A, Heine, A, Klebe, G. | | 登録日 | 2012-09-18 | | 公開日 | 2012-10-03 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Dissecting the hydrophobic effect on the molecular level: the role of water, enthalpy, and entropy in ligand binding to thermolysin.
Angew.Chem.Int.Ed.Engl., 52, 2013
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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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6FPU
 | | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((3aS,5aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-3a-yl)methyl)amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | 分子名称: | 6-azanyl-2-[[(1~{R},2~{S},6~{S},9~{R})-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | | 著者 | Nguyen, A, Heine, A, Klebe, G. | | 登録日 | 2018-02-12 | | 公開日 | 2019-03-13 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | | 主引用文献 | Sugar Acetonides are a Superior Motif for Addressing the Large, Solvent-Exposed Ribose-33 Pocket of tRNA-Guanine Transglycosylase.
Chemistry, 24, 2018
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5EN4
 | | Complex of 17-beta-hydroxysteroid dehydrogenase type 14 with 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 | 2015-11-09 | | 公開日 | 2016-11-23 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.52 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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6FMN
 | | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((2R,3S,4R,5R)-3,4-dihydroxy-5-methoxytetrahydrofuran-2-yl)methyl)amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | 分子名称: | 6-azanyl-2-[[(2~{R},3~{S},4~{R},5~{R})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | | 著者 | Nguyen, A, Heine, A, Klebe, G. | | 登録日 | 2018-02-01 | | 公開日 | 2019-03-13 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | | 主引用文献 | Sugar Acetonides are a Superior Motif for Addressing the Large, Solvent-Exposed Ribose-33 Pocket of tRNA-Guanine Transglycosylase.
Chemistry, 24, 2018
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8A4N
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6I51
 | | Thrombin in complex with fragment J02 | | 分子名称: | 1H-isoindol-3-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | 著者 | Abazi, N, Heine, A, Klebe, G. | | 登録日 | 2018-11-12 | | 公開日 | 2019-11-20 | | 最終更新日 | 2021-03-03 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Fragment screening of Thrombin using a 96 member fragment library
To Be Published
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7ADG
 | | Cocktail experiment G: fragments 216 and 338 at 90 mM concentration in complex with Endothiapepsin | | 分子名称: | 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H. | | 登録日 | 2020-09-14 | | 公開日 | 2021-10-06 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.0794636 Å) | | 主引用文献 | Comparison of Cocktail Screening in X-Ray Crystallography vs NMR
To Be Published
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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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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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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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8AE9
 | | Human Aldose Reductase in Complex with a Hydroxyphenyl-Thiophen-Acid Inhibitor (Schl32357) | | 分子名称: | 5-(5-(3-hydroxyphenyl)thiophen-2-yl)pentanoic acid, Aldose reductase, DIMETHYL SULFOXIDE, ... | | 著者 | Hubert, L.-S, Heine, A, Klebe, G, Reul, S. | | 登録日 | 2022-07-12 | | 公開日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (0.95 Å) | | 主引用文献 | Human Aldose Reductase in Complex with a Hydroxyphenyl-Thiophen-Acid Inhibitor (Schl32357)
To Be Published
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8AUU
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