5AF9
 
 | | Thrombin in complex with 4-Methoxy-N-(2-pyridinyl)benzamide | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methoxy-N-(pyridin-2-yl)benzamide, ... | | 著者 | Ruehmann, E, Heine, A, Klebe, G. | | 登録日 | 2015-01-20 | | 公開日 | 2015-08-26 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.18 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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1S38
 | | CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE | | 分子名称: | 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE, ZINC ION, tRNA guanine transglycosylase | | 著者 | Meyer, E.A, Furler, M, Diederich, F, Brenk, R, Klebe, G. | | 登録日 | 2004-01-12 | | 公開日 | 2004-07-27 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | Synthesis and In vitro Evaluation of 2-Aminoquinazolin-4(3H)-one-based Inhibitors for tRNA-Guanine Transglycosylase (TGT)
HELV.CHIM.ACTA, 87, 2004
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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
 | | 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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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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5AHG
 | | Thrombin in complex with ((4-chlorophenyl)sulfamoyl))diemethylamine | | 分子名称: | ((4-Chlorophenyl)sulfamoyl))dimethylamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | 著者 | Ruehmann, E, Heine, A, Klebe, G. | | 登録日 | 2015-02-06 | | 公開日 | 2015-08-26 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.24 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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1OQ5
 | | CARBONIC ANHYDRASE II IN COMPLEX WITH NANOMOLAR INHIBITOR | | 分子名称: | 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, Carbonic anhydrase II, ZINC ION | | 著者 | Weber, A, Casini, A, Heine, A, Kuhn, D, Supuran, C.T, Scozzafava, A, Klebe, G. | | 登録日 | 2003-03-07 | | 公開日 | 2004-03-23 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition.
J.Med.Chem., 47, 2004
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4YU1
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2Z1W
 | | tRNA guanine transglycosylase TGT E235Q mutant in complex with BDI (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, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Tidten, N, Stengl, B, Heine, A, Garcia, G.A, Klebe, G, Reuter, K. | | 登録日 | 2007-05-16 | | 公開日 | 2007-11-06 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Glutamate versus Glutamine Exchange Swaps Substrate Selectivity in tRNA-Guanine Transglycosylase: Insight into the Regulation of Substrate Selectivity by Kinetic and Crystallographic Studies
J.Mol.Biol., 374, 2007
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1SNY
 | | Carbonyl reductase Sniffer of D. melanogaster | | 分子名称: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, sniffer CG10964-PA | | 著者 | Sgraja, T, Ulschmid, J, Becker, K, Schneuwly, S, Klebe, G, Reuter, K, Heine, A. | | 登録日 | 2004-03-12 | | 公開日 | 2004-09-28 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Structural Insights into the Neuroprotective-acting Carbonyl Reductase Sniffer of Drosophila melanogaster.
J.Mol.Biol., 342, 2004
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2Z1X
 | | tRNA guanine transglycosylase E235Q mutant in complex with preQ1 | | 分子名称: | 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Tidten, N, Stengl, B, Heine, A, Garcia, G.A, Klebe, G, Reuter, K. | | 登録日 | 2007-05-16 | | 公開日 | 2007-11-06 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Glutamate versus Glutamine Exchange Swaps Substrate Selectivity in tRNA-Guanine Transglycosylase: Insight into the Regulation of Substrate Selectivity by Kinetic and Crystallographic Studies
J.Mol.Biol., 374, 2007
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6ZFK
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6ZFJ
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6YZA
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6YSX
 | | Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin variant-2, ... | | 著者 | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | | 登録日 | 2020-04-23 | | 公開日 | 2021-05-12 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80)
To be published
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6YSJ
 | | Thrombin in complex with 2-amino-1-(4-bromophenyl)ethan-1-one (j10) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-amino-1-(4-bromophenyl)ethanone, DIMETHYL SULFOXIDE, ... | | 著者 | Scanlan, W, Heine, A, Klebe, G, Abazi, N, Paulus, A. | | 登録日 | 2020-04-22 | | 公開日 | 2021-05-12 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Thrombin in complex with 2-amino-1-(4-bromophenyl)ethan-1-one (j10)
To be published
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6ZGO
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7A3V
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with 3-hydroxysulfolane | | 分子名称: | 1,2-ETHANEDIOL, 3-hydroxythietane-1,1-dioxide, GLYCEROL, ... | | 著者 | Nguyen, D, Heine, A, Klebe, G. | | 登録日 | 2020-08-18 | | 公開日 | 2021-06-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A4X
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with dimethyl sulfoxide | | 分子名称: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Nguyen, D, Nguyen, T.X.P, Heine, A, Klebe, G. | | 登録日 | 2020-08-20 | | 公開日 | 2021-06-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A3X
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with sulfolane | | 分子名称: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | | 著者 | Nguyen, D, Heine, A, Klebe, G. | | 登録日 | 2020-08-18 | | 公開日 | 2021-06-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A6D
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-4,4-difluorocyclopentane-1,2-diol | | 分子名称: | (1~{R},2~{R})-4,4-bis(fluoranyl)cyclopentane-1,2-diol, 1,2-ETHANEDIOL, GLYCEROL, ... | | 著者 | Nguyen, D, Heine, A, Klebe, G. | | 登録日 | 2020-08-25 | | 公開日 | 2021-06-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A0B
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-3,4-dihydroxysulfolane | | 分子名称: | (3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol, 1,2-ETHANEDIOL, GLYCEROL, ... | | 著者 | Nguyen, D, Heine, A, Klebe, G. | | 登録日 | 2020-08-07 | | 公開日 | 2021-06-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A4K
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with tetramethylene sulfoxide | | 分子名称: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | | 著者 | Nguyen, D, Heine, A, Klebe, G. | | 登録日 | 2020-08-19 | | 公開日 | 2021-06-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A9E
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with ethyl methyl sulfone | | 分子名称: | 1,2-ETHANEDIOL, 1-methylsulfonylethane, GLYCEROL, ... | | 著者 | Nguyen, D, You, S, Heine, A, Klebe, G. | | 登録日 | 2020-09-01 | | 公開日 | 2021-06-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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6ZQ2
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