6ZUU
| Crystal structure of Thrombin in complex with compound30 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-23 | Release date: | 2020-10-07 | Last modified: | 2020-11-25 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6T7H
| Crystal structure of Thrombin in complex with macrocycle N14-PR4-A | Descriptor: | (14S,17R)-14-(3-carbamimidamidopropyl)-3-(furan-2-ylmethyl)-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Angelini, A, Kumar, M.G, Heinis, C, Cendron, L. | Deposit date: | 2019-10-22 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Macrocycle synthesis strategy based on step-wise "adding and reacting" three components enables screening of large combinatorial libraries. Chem Sci, 11, 2020
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6L05
| Crystal structure of uPA_H99Y in complex with 50F | Descriptor: | 3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-Ncarbamimidoyl-pyrazine-2-carboxamide, Urokinase-type plasminogen activator | Authors: | Buckley, B, Jiang, L.G, Huang, M.D, Kelso, M, Ranson, M. | Deposit date: | 2019-09-26 | Release date: | 2020-09-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Crystal structure of uPA_H99Y in complex with 50F To Be Published
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6L04
| Crystal structure of uPA_H99Y in complex with 31F | Descriptor: | 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide, Urokinase-type plasminogen activator | Authors: | Buckley, B, Jiang, L.G, Huang, M.D, Kelso, M, Ranson, M. | Deposit date: | 2019-09-26 | Release date: | 2020-09-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Crystal structure of uPA_H99Y in complex with 31F To Be Published
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6L63
| Human Coagulation Factor XIIa (FXIIa) bound with the macrocyclic peptide F3 containing two (1S,2S)-2-ACHC residues | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYL GROUP, ... | Authors: | Sengoku, T, Katoh, T, Hirata, K, Suga, H, Ogata, K. | Deposit date: | 2019-10-26 | Release date: | 2020-09-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Ribosomal synthesis and de novo discovery of bioactive foldamer peptides containing cyclic beta-amino acids. Nat.Chem., 12, 2020
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7BS8
| Bovine Pancreatic Trypsin with Benzamidine (Cryo) | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | Deposit date: | 2020-03-30 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis. Chem Sci, 11, 2020
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7BS2
| Bovine Pancreatic Trypsin with serotonin (Room Temperature) | Descriptor: | CALCIUM ION, Cationic trypsin, SEROTONIN, ... | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | Deposit date: | 2020-03-30 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis. Chem Sci, 11, 2020
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7BRY
| Bovine Pancreatic Trypsin with 6-Methoxytryptamine (Room Temperature) | Descriptor: | 2-(6-methoxy-1H-indol-3-yl)ethanamine, CALCIUM ION, Cationic trypsin, ... | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | Deposit date: | 2020-03-30 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis. Chem Sci, 11, 2020
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7BS5
| Bovine Pancreatic Trypsin with 6-Methoxytryptamine (Cryo) | Descriptor: | 2-(6-methoxy-1H-indol-3-yl)ethanamine, CALCIUM ION, Cationic trypsin, ... | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | Deposit date: | 2020-03-30 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis. Chem Sci, 11, 2020
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7BS1
| Bovine Pancreatic Trypsin with benzamidine (Room Temperature) | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | Deposit date: | 2020-03-30 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis. Chem Sci, 11, 2020
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7BS9
| Bovine Pancreatic Trypsin with serotonin (Cryo) | Descriptor: | CALCIUM ION, Cationic trypsin, DIMETHYL SULFOXIDE, ... | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | Deposit date: | 2020-03-30 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis. Chem Sci, 11, 2020
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7BRX
| Bovine Pancreatic Trypsin with 5-Methoxytryptamine (Room Temperature) | Descriptor: | 2-(5-methoxy-1H-indol-3-yl)ethanamine, CALCIUM ION, Cationic trypsin | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | Deposit date: | 2020-03-30 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis. Chem Sci, 11, 2020
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7BS4
| Bovine Pancreatic Trypsin with 5-Methoxytryptamine (Cryo) | Descriptor: | 2-(5-methoxy-1H-indol-3-yl)ethanamine, CALCIUM ION, Cationic trypsin, ... | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | Deposit date: | 2020-03-30 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis. Chem Sci, 11, 2020
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7BRV
| Bovine Pancreatic Trypsin with 4-Bromobenzamidine (Room Temperature) | Descriptor: | 4-bromanylbenzenecarboximidamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Takeda, R, Ito, S, Maeki, M, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | Deposit date: | 2020-03-30 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis. Chem Sci, 11, 2020
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7BRZ
| Bovine Pancreatic Trypsin with 2-Methyltryptamine (Room Temperature) | Descriptor: | 2-(2-methyl-1H-indol-3-yl)ethanamine, CALCIUM ION, Cationic trypsin, ... | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | Deposit date: | 2020-03-30 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis. Chem Sci, 11, 2020
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7BS7
| Bovine Pancreatic Trypsin with aniline (Cryo) | Descriptor: | ANILINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | Deposit date: | 2020-03-30 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis. Chem Sci, 11, 2020
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7BS3
| Bovine Pancreatic Trypsin with 4-Bromo-benzamidine (Cryo) | Descriptor: | 4-bromanylbenzenecarboximidamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | Deposit date: | 2020-03-30 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis. Chem Sci, 11, 2020
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7BS6
| Bovine Pancreatic Trypsin with 2-Methyltryptamine (Cryo) | Descriptor: | 2-(2-methyl-1H-indol-3-yl)ethanamine, CALCIUM ION, Cationic trypsin, ... | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | Deposit date: | 2020-03-30 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis. Chem Sci, 11, 2020
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7BRW
| Bovine Pancreatic Trypsin with 5-chlorotryptamine (Room Temperature) | Descriptor: | 2-(5-chloranyl-1~{H}-indol-3-yl)ethanamine, CALCIUM ION, Cationic trypsin | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | Deposit date: | 2020-03-30 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis. Chem Sci, 11, 2020
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7BS0
| Bovine Pancreatic Trypsin with aniline (Room Temperature) | Descriptor: | ANILINE, CALCIUM ION, Cationic trypsin | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | Deposit date: | 2020-03-30 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis. Chem Sci, 11, 2020
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7BSA
| Bovine Pancreatic Trypsin with 5-Chlorotryptamine (Cryo) | Descriptor: | 2-(5-chloranyl-1~{H}-indol-3-yl)ethanamine, CALCIUM ION, Cationic trypsin, ... | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | Deposit date: | 2020-03-30 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis. Chem Sci, 11, 2020
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6ZUG
| Crystal Structure of Thrombin in complex with compound10 | Descriptor: | 2-[(3-chlorophenyl)methylamino]-7-methoxy-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-~{N}-propyl-1,3-benzoxazole-5-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-22 | Release date: | 2020-08-26 | Last modified: | 2020-11-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6ZV7
| Crystal Structure of Thrombin in complex with compound42b | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-24 | Release date: | 2020-08-26 | Last modified: | 2020-11-25 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6ZV8
| Crystal Structure of Thrombin in complex with compound51 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-24 | Release date: | 2020-08-26 | Last modified: | 2020-11-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6ZUN
| Crystal Structure of Thrombin in complex with compound20a | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-23 | Release date: | 2020-08-26 | Last modified: | 2020-11-25 | Method: | X-RAY DIFFRACTION (1.793 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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