6QL0
 
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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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6T0M
 | | Cationic Trypsin 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, CALCIUM ION, Cationic trypsin, ... | | 著者 | Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2019-10-03 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.51 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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6TDT
 | | Thrombin in Complex with a D-DiPhe-Pro-p-pyridine derivative | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | 著者 | Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2019-11-10 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.53 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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6T56
 | | Thrombin in Complex with Benzylamine | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZYLAMINE, GLYCEROL, ... | | 著者 | Ngo, K, Abazi, N, Heine, A, Klebe, G. | | 登録日 | 2019-10-15 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | | 主引用文献 | Thrombin in Complex with Benzylamine
To Be Published
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6T57
 | | Thrombin in Complex with a D-Phe-Pro-N-amidinopiperidine Derivative | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | 著者 | Ngo, K, Abazi, N, Heine, A, Klebe, G. | | 登録日 | 2019-10-15 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | Thrombin in Complex with a D-Phe-Pro-N-amidinopiperidine Derivative
To Be Published
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6T5W
 | | Cationic Trypsin in Complex with a D-Phe-Pro-p-aminopyridine Derivative (cocrystallizaton at 291 K) | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... | | 著者 | Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2019-10-17 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.13 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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6SY3
 | | Cationic Trypsin in Complex with a D-DiPhe-Pro-pyridine derivative | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... | | 著者 | Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2019-09-27 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (0.95 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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6T0P
 | | Cationic Trypsin in Complex with a D-Phe-Pro-2-aminopyridine derivative | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... | | 著者 | Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2019-10-03 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.19 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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6T53
 | | Thrombin in Complex with a D-Phe-Pro-p-benzylamine derivative | | 分子名称: | (2~{S})-~{N}-[[4-(aminomethyl)phenyl]methyl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | 著者 | Ngo, K, Abazi, N, Heine, A, Klebe, G. | | 登録日 | 2019-10-15 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Thrombin in Complex with a D-Phe-Pro-p-benzylamine derivative
To Be Published
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6T52
 | | Thrombin in Complex with a D-Phe-Pro-imidazole derivative | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | 著者 | Ngo, K, Abazi, N, Heine, A, Klebe, G. | | 登録日 | 2019-10-15 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Thrombin in Complex with a D-Phe-Pro-imidazole derivative
To Be Published
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6T3Q
 | | Thrombin in Complex with a D-Phe-Pro-2-aminopyridine derivative | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | 著者 | Ngo, K, Collins, C, Heine, A, Klebe, G. | | 登録日 | 2019-10-11 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.33 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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6T3M
 | | Thrombin in Complex with a D-Phe-Pro-p-phenol derivative | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, ... | | 著者 | Ngo, K, Collins, C, Heine, A, Klebe, G. | | 登録日 | 2019-10-11 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | Thrombin in Complex with a D-Phe-Pro-p-phenol derivative
To Be Published
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6T4A
 | | Thrombin in Complex with a D-Phe-Pro-p-aminopyridine derivative | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | 著者 | Ngo, K, Collins, C, Heine, A, Klebe, G. | | 登録日 | 2019-10-13 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.31 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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6T54
 | | Thrombin in Complex with a D-Phe-Pro-2-bromothiophene Derivative | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | 著者 | Ngo, K, Abazi, N, Heine, A, Klebe, G. | | 登録日 | 2019-10-15 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | Thrombin in Complex with a D-Phe-Pro-2-bromothiophene Derivative
To Be Published
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6T55
 | | Thrombin in Complex with Methylbenzylamine | | 分子名称: | 1-(4-methylphenyl)methanamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | 著者 | Ngo, K, Abazi, N, Heine, A, Klebe, G. | | 登録日 | 2019-10-15 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Thrombin in Complex with Methylbenzylamine
To Be Published
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6YDY
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6RS5
 | | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3,5,6-tetrakis(fluoranyl)-4-methyl-benzenesulfonamide, Carbonic anhydrase 2, ... | | 著者 | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2019-05-21 | | 公開日 | 2020-04-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | | 主引用文献 | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 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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5MNQ
 | | Cationic trypsin in complex with a derivative of N-amidinopiperidine | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | 著者 | Schiebel, J, Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2016-12-13 | | 公開日 | 2018-01-17 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.337 Å) | | 主引用文献 | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
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6RSZ
 | | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-ethyl-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide, Carbonic anhydrase 2, ... | | 著者 | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2019-05-22 | | 公開日 | 2020-04-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.089 Å) | | 主引用文献 | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
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6SBH
 | | Human Carbonic Anhydrase II in complex with 4-pentylbenzenesulfonamide. | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-pentylbenzenesulfonamide, Carbonic anhydrase 2, ... | | 著者 | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2019-07-20 | | 公開日 | 2020-04-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (0.95 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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6SBM
 | | Human Carbonic Anhydrase II in complex with 4-(pentyloxy)benzenesulfonamide | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-pentoxybenzenesulfonamide, CITRATE ANION, ... | | 著者 | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2019-07-21 | | 公開日 | 2020-08-26 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (0.95 Å) | | 主引用文献 | Human Carbonic Anhydrase II in complex with 4-(pentyloxy)benzenesulfonamide
To Be Published
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6S9G
 | | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3,5,6-tetrakis(fluoranyl)-4-propyl-benzenesulfonamide, Carbonic anhydrase 2, ... | | 著者 | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2019-07-12 | | 公開日 | 2020-04-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | | 主引用文献 | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
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6SFQ
 | | Atomic resolution structure of human Carbonic Anhydrase II in complex with (R)-5-phenyloxazolidine-2,4-dione | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, (5R)-5-phenyl-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, ... | | 著者 | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2019-08-02 | | 公開日 | 2020-08-26 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Atomic resolution structure of human Carbonic Anhydrase II in complex with (R)-5-phenyloxazolidine-2,4-dione
To Be Published
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