6QL0
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![BU of 6ql0 by Molmil](/molmil-images/mine/6ql0) | |
6HSX
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![BU of 6hsx by Molmil](/molmil-images/mine/6hsx) | Thrombin in Complex with a D-Phe-Pro-diaminopyridine derivative | Descriptor: | (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, ... | Authors: | Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2018-10-02 | Release date: | 2019-10-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | 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
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![BU of 6t0m by Molmil](/molmil-images/mine/6t0m) | Cationic Trypsin in Complex with a D-Phe-Pro-diaminopyridine derivative | Descriptor: | (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, ... | Authors: | Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-10-03 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | 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
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![BU of 6tdt by Molmil](/molmil-images/mine/6tdt) | Thrombin in Complex with a D-DiPhe-Pro-p-pyridine derivative | Descriptor: | (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, ... | Authors: | Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-11-10 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | 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
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![BU of 6t56 by Molmil](/molmil-images/mine/6t56) | Thrombin in Complex with Benzylamine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZYLAMINE, GLYCEROL, ... | Authors: | Ngo, K, Abazi, N, Heine, A, Klebe, G. | Deposit date: | 2019-10-15 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Thrombin in Complex with Benzylamine To Be Published
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6T57
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![BU of 6t57 by Molmil](/molmil-images/mine/6t57) | Thrombin in Complex with a D-Phe-Pro-N-amidinopiperidine Derivative | Descriptor: | (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, ... | Authors: | Ngo, K, Abazi, N, Heine, A, Klebe, G. | Deposit date: | 2019-10-15 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Thrombin in Complex with a D-Phe-Pro-N-amidinopiperidine Derivative To Be Published
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6T5W
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![BU of 6t5w by Molmil](/molmil-images/mine/6t5w) | Cationic Trypsin in Complex with a D-Phe-Pro-p-aminopyridine Derivative (cocrystallizaton at 291 K) | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... | Authors: | Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-10-17 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | 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
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![BU of 6sy3 by Molmil](/molmil-images/mine/6sy3) | Cationic Trypsin in Complex with a D-DiPhe-Pro-pyridine derivative | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... | Authors: | Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-09-27 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | 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
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![BU of 6t0p by Molmil](/molmil-images/mine/6t0p) | Cationic Trypsin in Complex with a D-Phe-Pro-2-aminopyridine derivative | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... | Authors: | Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-10-03 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | 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
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![BU of 6t53 by Molmil](/molmil-images/mine/6t53) | Thrombin in Complex with a D-Phe-Pro-p-benzylamine derivative | Descriptor: | (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, ... | Authors: | Ngo, K, Abazi, N, Heine, A, Klebe, G. | Deposit date: | 2019-10-15 | Release date: | 2020-11-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Thrombin in Complex with a D-Phe-Pro-p-benzylamine derivative To Be Published
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6T52
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![BU of 6t52 by Molmil](/molmil-images/mine/6t52) | Thrombin in Complex with a D-Phe-Pro-imidazole derivative | Descriptor: | (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, ... | Authors: | Ngo, K, Abazi, N, Heine, A, Klebe, G. | Deposit date: | 2019-10-15 | Release date: | 2020-11-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Thrombin in Complex with a D-Phe-Pro-imidazole derivative To Be Published
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6T3Q
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![BU of 6t3q by Molmil](/molmil-images/mine/6t3q) | Thrombin in Complex with a D-Phe-Pro-2-aminopyridine derivative | Descriptor: | (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, ... | Authors: | Ngo, K, Collins, C, Heine, A, Klebe, G. | Deposit date: | 2019-10-11 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | 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
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![BU of 6t3m by Molmil](/molmil-images/mine/6t3m) | Thrombin in Complex with a D-Phe-Pro-p-phenol derivative | Descriptor: | (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, ... | Authors: | Ngo, K, Collins, C, Heine, A, Klebe, G. | Deposit date: | 2019-10-11 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Thrombin in Complex with a D-Phe-Pro-p-phenol derivative To Be Published
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6T4A
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![BU of 6t4a by Molmil](/molmil-images/mine/6t4a) | Thrombin in Complex with a D-Phe-Pro-p-aminopyridine derivative | Descriptor: | (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, ... | Authors: | Ngo, K, Collins, C, Heine, A, Klebe, G. | Deposit date: | 2019-10-13 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | 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
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![BU of 6t54 by Molmil](/molmil-images/mine/6t54) | Thrombin in Complex with a D-Phe-Pro-2-bromothiophene Derivative | Descriptor: | (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, ... | Authors: | Ngo, K, Abazi, N, Heine, A, Klebe, G. | Deposit date: | 2019-10-15 | Release date: | 2020-11-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Thrombin in Complex with a D-Phe-Pro-2-bromothiophene Derivative To Be Published
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6T55
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![BU of 6t55 by Molmil](/molmil-images/mine/6t55) | Thrombin in Complex with Methylbenzylamine | Descriptor: | 1-(4-methylphenyl)methanamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Ngo, K, Abazi, N, Heine, A, Klebe, G. | Deposit date: | 2019-10-15 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Thrombin in Complex with Methylbenzylamine To Be Published
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6YDY
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![BU of 6ydy by Molmil](/molmil-images/mine/6ydy) | |
6RS5
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![BU of 6rs5 by Molmil](/molmil-images/mine/6rs5) | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3,5,6-tetrakis(fluoranyl)-4-methyl-benzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-05-21 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | 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
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![BU of 6i3e by Molmil](/molmil-images/mine/6i3e) | Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide | Descriptor: | 4-butoxybenzenesulfonamide, CITRIC ACID, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2018-11-05 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | 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
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![BU of 5mnq by Molmil](/molmil-images/mine/5mnq) | Cationic trypsin in complex with a derivative of N-amidinopiperidine | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.337 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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6RSZ
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![BU of 6rsz by Molmil](/molmil-images/mine/6rsz) | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-ethyl-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-05-22 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.089 Å) | Cite: | 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
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![BU of 6sbh by Molmil](/molmil-images/mine/6sbh) | Human Carbonic Anhydrase II in complex with 4-pentylbenzenesulfonamide. | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-pentylbenzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-07-20 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | 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
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![BU of 6sbm by Molmil](/molmil-images/mine/6sbm) | Human Carbonic Anhydrase II in complex with 4-(pentyloxy)benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-pentoxybenzenesulfonamide, CITRATE ANION, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-07-21 | Release date: | 2020-08-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Human Carbonic Anhydrase II in complex with 4-(pentyloxy)benzenesulfonamide To Be Published
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6S9G
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![BU of 6s9g by Molmil](/molmil-images/mine/6s9g) | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3,5,6-tetrakis(fluoranyl)-4-propyl-benzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-07-12 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | 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
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![BU of 6sfq by Molmil](/molmil-images/mine/6sfq) | Atomic resolution structure of human Carbonic Anhydrase II in complex with (R)-5-phenyloxazolidine-2,4-dione | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, (5R)-5-phenyl-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-08-02 | Release date: | 2020-08-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Atomic resolution structure of human Carbonic Anhydrase II in complex with (R)-5-phenyloxazolidine-2,4-dione To Be Published
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