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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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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6TKH
| Tsetse thrombin inhibitor in complex with human alpha-thrombin - orthorhombic form at 7keV | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, SODIUM ION, ... | Authors: | Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B. | Deposit date: | 2019-11-28 | Release date: | 2020-11-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates. Cell Chem Biol, 28, 2021
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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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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
| 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
| 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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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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6V5T
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6V64
| Crystal structure of human thrombin bound to ppack with tryptophans replaced by 5-F-tryptophan | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, SODIUM ION, Thrombin heavy chain, ... | Authors: | Ruben, E.A, Chen, Z, Di Cera, E. | Deposit date: | 2019-12-04 | Release date: | 2020-05-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | 19F NMR reveals the conformational properties of free thrombin and its zymogen precursor prethrombin-2. J.Biol.Chem., 295, 2020
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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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6TKL
| Non-cleavable tsetse thrombin inhibitor in complex with human alpha-thrombin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Prothrombin, ... | Authors: | Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B. | Deposit date: | 2019-11-28 | Release date: | 2020-11-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates. Cell Chem Biol, 28, 2021
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6TKI
| Tsetse thrombin inhibitor in complex with human alpha-thrombin - tetragonal form at 12.7keV | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SODIUM ION, Thrombin heavy chain, ... | Authors: | Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B. | Deposit date: | 2019-11-28 | Release date: | 2020-11-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates. Cell Chem Biol, 28, 2021
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6TKJ
| Tsetse thrombin inhibitor in complex with human alpha-thrombin - tetragonal form at 7keV | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Thrombin heavy chain, Thrombin light chain, ... | Authors: | Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B. | Deposit date: | 2019-11-28 | Release date: | 2020-11-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates. Cell Chem Biol, 28, 2021
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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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1JWT
| CRYSTAL STRUCTURE OF THROMBIN IN COMPLEX WITH A NOVEL BICYCLIC LACTAM INHIBITOR | Descriptor: | 4-OXO-2-PHENYLMETHANESULFONYL-OCTAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBOXYLIC ACID [1-(N-HYDROXYCARBAMIMIDOYL)-PIPERIDIN-4-YLMETHYL]-AMIDE, Prothrombin | Authors: | Levesque, S, St-Denis, Y, Bachand, B, Preville, P, Leblond, L, Winocour, P.D, Edmunds, J.J, Rubin, J.R, Siddiqui, M.A. | Deposit date: | 2001-09-05 | Release date: | 2002-02-27 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Novel bicyclic lactam inhibitors of thrombin: potency and selectivity optimization through P1 residues. Bioorg.Med.Chem.Lett., 11, 2001
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1KTT
| Thrombin inhibitor complex | Descriptor: | 4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE, hirudin IIB, thrombin | Authors: | Nar, H. | Deposit date: | 2002-01-17 | Release date: | 2002-02-06 | Last modified: | 2013-03-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-based design of novel potent nonpeptide thrombin inhibitors. J.Med.Chem., 45, 2002
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1LHF
| HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BORO-HOMOLYS-OH | Descriptor: | AC-(D)PHE-PRO-BOROHOMOLYS-OH, ALPHA-THROMBIN, HIRUDIN | Authors: | Weber, P.C, Lee, S.L, Lewandowski, F.A, Schadt, M.C, Chang, C.H, Kettner, C.A. | Deposit date: | 1994-12-27 | Release date: | 1996-11-08 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Kinetic and crystallographic studies of thrombin with Ac-(D)Phe-Pro-boroArg-OH and its lysine, amidine, homolysine, and ornithine analogs. Biochemistry, 34, 1995
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1LHC
| HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BOROARG-OH | Descriptor: | AC-(D)PHE-PRO-BOROARG-OH, ALPHA-THROMBIN, HIRUDIN | Authors: | Weber, P.C, Lee, S.L, Lewandowski, F.A, Schadt, M.C, Chang, C.H, Kettner, C.A. | Deposit date: | 1994-12-27 | Release date: | 1996-11-08 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Kinetic and crystallographic studies of thrombin with Ac-(D)Phe-Pro-boroArg-OH and its lysine, amidine, homolysine, and ornithine analogs. Biochemistry, 34, 1995
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1LHD
| HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BOROLYS-OH | Descriptor: | AC-(D)PHE-PRO-BOROLYS-OH, ALPHA-THROMBIN, HIRUDIN | Authors: | Weber, P.C, Lee, S.L, Lewandowski, F.A, Schadt, M.C, Chang, C.H, Kettner, C.A. | Deposit date: | 1994-12-27 | Release date: | 1996-11-08 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Kinetic and crystallographic studies of thrombin with Ac-(D)Phe-Pro-boroArg-OH and its lysine, amidine, homolysine, and ornithine analogs. Biochemistry, 34, 1995
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1LHE
| HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH | Descriptor: | AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH, ALPHA-THROMBIN, HIRUDIN | Authors: | Weber, P.C, Lee, S.L, Lewandowski, F.A, Schadt, M.C, Chang, C.H, Kettner, C.A. | Deposit date: | 1994-12-27 | Release date: | 1996-11-08 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Kinetic and crystallographic studies of thrombin with Ac-(D)Phe-Pro-boroArg-OH and its lysine, amidine, homolysine, and ornithine analogs. Biochemistry, 34, 1995
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1LHG
| HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BOROORNITHINE-OH | Descriptor: | AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH, ALPHA-THROMBIN, HIRUDIN | Authors: | Weber, P.C, Lee, S.L, Lewandowski, F.A, Schadt, M.C, Chang, C.H, Kettner, C.A. | Deposit date: | 1994-12-27 | Release date: | 1996-11-08 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Kinetic and crystallographic studies of thrombin with Ac-(D)Phe-Pro-boroArg-OH and its lysine, amidine, homolysine, and ornithine analogs. Biochemistry, 34, 1995
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1KTS
| Thrombin Inhibitor Complex | Descriptor: | 3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL-3H-BENZOIMIDAZOLE-5-CARBONYL}-PYRIDIN-2-YL-AMINO)-PROPIONIC ACID ETHYL ESTER, hirudin IIB, thrombin | Authors: | Nar, H. | Deposit date: | 2002-01-17 | Release date: | 2002-02-06 | Last modified: | 2013-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-based design of novel potent nonpeptide thrombin inhibitors. J.Med.Chem., 45, 2002
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1K21
| HUMAN THROMBIN-INHIBITOR COMPLEX | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, Prothrombin, ... | Authors: | Stubbs, M.T, Musil, D. | Deposit date: | 2001-09-26 | Release date: | 2002-05-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition. J.Mol.Biol., 313, 2001
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1MH0
| Crystal structure of the anticoagulant slow form of thrombin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Prothrombin | Authors: | Pineda, A.O, Savvides, S, Waksman, G, Di Cera, E. | Deposit date: | 2002-08-18 | Release date: | 2002-11-08 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structure of the anticoagulant slow form of thrombin J.Biol.Chem., 277, 2002
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