4YCK
 
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4Y4X
 | | Endothiapepsin in complex with fragment 51 | | 分子名称: | 1,2-ETHANEDIOL, 5-[(pyridin-2-ylmethyl)amino]-1,3-dihydro-2H-benzimidazol-2-one, DIMETHYL SULFOXIDE, ... | | 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 (1.67 Å) | | 主引用文献 | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y57
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4Y5G
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4YD4
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4YX4
 | | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (1). | | 分子名称: | Carbonic anhydrase 2, GLYCEROL, MERCURIBENZOIC ACID, ... | | 著者 | Rechlin, C, Heine, A, Klebe, G. | | 登録日 | 2015-03-22 | | 公開日 | 2016-02-03 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.01 Å) | | 主引用文献 | Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
J.Med.Chem., 59, 2016
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4YD7
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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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6G4L
 | | 17beta-hydroxysteroid Dehydrogenase Type 14 Mutant Y253A in Complex With a Non-steroidal Inhibitor | | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, DIMETHYL SULFOXIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | 著者 | Badran, M, Klebe, G, Heine, A, Marchais-Oberwinkler, S. | | 登録日 | 2018-03-27 | | 公開日 | 2019-04-10 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.444 Å) | | 主引用文献 | Mutational and structural studies uncover crucial amino acids determining activity and stability of 17beta-HSD14
J.Steroid Biochem.Mol.Biol., 2019
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6GDC
 | | Human Carbonic Anhydrase II in complex with Benzenesulfonamide | | 分子名称: | Carbonic anhydrase 2, MERCURIBENZOIC ACID, MERCURY (II) ION, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-04-23 | | 公開日 | 2019-05-01 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.079 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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6GM9
 | | Human Carbonic Anhydrase II in complex with 4-Methylbenzenesulfonamide | | 分子名称: | 4-methylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-05-24 | | 公開日 | 2019-06-19 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.089 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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6GTU
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with fragment J6 | | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine, ... | | 著者 | Bertoletti, N, Heine, A, Marchais-Oberwinkler, S, Klebe, G. | | 登録日 | 2018-06-19 | | 公開日 | 2019-07-03 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
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6H7C
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6GTB
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with FB211 | | 分子名称: | 1,2-ETHANEDIOL, 17-beta-hydroxysteroid dehydrogenase 14, 3-[6-(3-hydroxyphenyl)pyridin-2-yl]benzoic acid, ... | | 著者 | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | 登録日 | 2018-06-18 | | 公開日 | 2019-09-11 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.619 Å) | | 主引用文献 | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
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6H0M
 | | 17beta-hydroxysteroid dehydrogenase type 14 mutant K158A in complex with Nicotinamide Adenine Dinucleotide | | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, DIMETHYL SULFOXIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | 著者 | Badran, M, Klebe, G, Heine, A, Marchais-Oberwinkler, S. | | 登録日 | 2018-07-10 | | 公開日 | 2019-07-31 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | 17beta-hydroxysteroid dehydrogenase type 14 mutant K158A in complex with Nicotinamide Adenine Dinucleotide
To Be Published
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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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6HNO
 | | 17beta-hydroxysteroid dehydrogenase 14 variant S205 - mutant H93A | | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | 著者 | Bertoletti, N, Heine, A, Klebe, G, Marchais-Oberwinkler, S. | | 登録日 | 2018-09-17 | | 公開日 | 2019-07-31 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | Mutational and structural studies uncover crucial amino acids determining activity and stability of 17 beta-HSD14.
J.Steroid Biochem.Mol.Biol., 189, 2019
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6HR3
 | | Human Carbonic Anhydrase II in complex with 4-Propylbenzenesulfonamide | | 分子名称: | 4-propylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-09-26 | | 公開日 | 2019-10-09 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.02 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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6HXD
 | | Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide | | 分子名称: | 4-butylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-10-17 | | 公開日 | 2019-10-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.119 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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6HQX
 | | Human Carbonic Anhydrase II in complex with 4-Ethylbenzenesulfonamide | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-ethylbenzenesulfonamide, Carbonic anhydrase 2, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-09-25 | | 公開日 | 2019-10-09 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.097 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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6I2F
 | | Human Carbonic Anhydrase II in complex with 4-Propoxybenzenesulfonamide | | 分子名称: | 4-propoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-11-01 | | 公開日 | 2019-11-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.198 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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6I1U
 | | Human Carbonic Anhydrase II in complex with 4-Ethoxybenzenesulfonamide | | 分子名称: | 4-ethoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-10-30 | | 公開日 | 2019-11-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.08 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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6I3E
 | | Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide | | 分子名称: | 4-butoxybenzenesulfonamide, CITRIC ACID, Carbonic anhydrase 2, ... | | 著者 | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2018-11-05 | | 公開日 | 2019-11-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.07 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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6I2H
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