2HPP
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2HPQ
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3EQ0
| Thrombin Inhibitor | Descriptor: | (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G, Steinmetzer, T. | Deposit date: | 2008-09-30 | Release date: | 2009-08-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Thrombin Inhibition To be Published
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6EO7
| X-ray structure of the complex between human alpha-thrombin and modified 15-mer DNA aptamer containing 5-(3-(acetamide-N-yl)-1-propen-1-yl)-2'-deoxyuridine residue | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, GA68B2 - MODIFIED HUMAN THROMBIN BINDING APTAMER, ... | Authors: | Dolot, R.M, Nawrot, B, Yang, X. | Deposit date: | 2017-10-09 | Release date: | 2017-10-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Crystal structures of thrombin in complex with chemically modified thrombin DNA aptamers reveal the origins of enhanced affinity. Nucleic Acids Res., 46, 2018
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6EO6
| X-ray structure of the complex between human alpha-thrombin and modified 15-mer DNA aptamer containing 5-(3-(2-(1H-indol-3-yl)acetamide-N-yl)-1-propen-1-yl)-2'-deoxyuridine residue | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, GA63A - TBA MODIFIED APTAMER, ... | Authors: | Dolot, R.M, Nawrot, B, Yang, X. | Deposit date: | 2017-10-09 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Crystal structures of thrombin in complex with chemically modified thrombin DNA aptamers reveal the origins of enhanced affinity. Nucleic Acids Res., 46, 2018
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1JOU
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5JDU
| Crystal structure for human thrombin mutant D189A | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | Authors: | Pozzi, N, Chen, Z, Di Cera, E. | Deposit date: | 2016-04-17 | Release date: | 2016-07-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Loop Electrostatics Asymmetry Modulates the Preexisting Conformational Equilibrium in Thrombin. Biochemistry, 55, 2016
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4YES
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5A2M
| Thrombin Inhibitor | Descriptor: | (2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Ruehmann, E, Heine, A, Klebe, G. | Deposit date: | 2015-05-20 | Release date: | 2016-06-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Thrombin Inhibition To be Published
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4LZ1
| X-ray structure of the complex between human thrombin and the TBA deletion mutant lacking thymine 12 nucleobase | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, POTASSIUM ION, ... | Authors: | Pica, A, Russo Krauss, I, Merlino, A, Sica, F. | Deposit date: | 2013-07-31 | Release date: | 2014-01-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Dissecting the contribution of thrombin exosite I in the recognition of thrombin binding aptamer. Febs J., 280, 2013
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4LZ4
| X-ray structure of the complex between human thrombin and the TBA deletion mutant lacking thymine 3 nucleobase | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, POTASSIUM ION, ... | Authors: | Pica, A, Russo Krauss, I, Merlino, A, Sica, F. | Deposit date: | 2013-07-31 | Release date: | 2014-01-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Dissecting the contribution of thrombin exosite I in the recognition of thrombin binding aptamer. Febs J., 280, 2013
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3P70
| Structural basis of thrombin-mediated factor V activation: essential role of the hirudin-like sequence Glu666-Glu672 for processing at the heavy chain-B domain junction | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BENZAMIDINE, ... | Authors: | Corral-Rodriguez, M.A, Bock, P.E, Hernandez-Carvajal, E, Gutierrez-Gallego, R, Fuentes-Prior, P. | Deposit date: | 2010-10-11 | Release date: | 2011-09-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural basis of thrombin-mediated factor V activation: the Glu666-Glu672 sequence is critical for processing at the heavy chain-B domain junction. Blood, 117, 2011
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3HTC
| THE STRUCTURE OF A COMPLEX OF RECOMBINANT HIRUDIN AND HUMAN ALPHA-THROMBIN | Descriptor: | ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), HIRUDIN VARIANT 2 | Authors: | Tulinsky, A, Rydel, T.J, Ravichandran, K.G, Huber, R, Bode, W. | Deposit date: | 1993-06-11 | Release date: | 1994-01-31 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The structure of a complex of recombinant hirudin and human alpha-thrombin. Science, 249, 1990
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3P6Z
| Structural basis of thrombin mediated factor V activation: essential role of the hirudin-like sequence Glu666-Glu672 for processing at the heavy chain-B domain junction | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Corral-Rodriguez, M.A, Bock, P.E, Hernandez-Carvajal, E, Gutierrez-Gallego, R, Fuentes-Prior, P. | Deposit date: | 2010-10-11 | Release date: | 2011-06-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural basis of thrombin-mediated factor V activation: the Glu666-Glu672 sequence is critical for processing at the heavy chain-B domain junction. Blood, 117, 2011
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3HK3
| Crystal structure of murine thrombin mutant W215A/E217A (one molecule in the asymmetric unit) | Descriptor: | Thrombin heavy chain, Thrombin light chain | Authors: | Gandhi, P.S, Page, M.J, Chen, Z, Bush-Pelc, L, Di Cera, E. | Deposit date: | 2009-05-22 | Release date: | 2009-07-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Mechanism of the Anticoagulant Activity of Thrombin Mutant W215A/E217A. J.Biol.Chem., 284, 2009
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3HK6
| Crystal structure of murine thrombin mutant W215A/E217A (two molecules in the asymmetric unit) | Descriptor: | Thrombin heavy chain, Thrombin light chain | Authors: | Gandhi, P.S, Page, M.J, Chen, Z, Bush-Pelc, L, Di Cera, E. | Deposit date: | 2009-05-22 | Release date: | 2009-07-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Mechanism of the Anticoagulant Activity of Thrombin Mutant W215A/E217A. J.Biol.Chem., 284, 2009
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1W7G
| Alpha-thrombin complex with sulfated hirudin (residues 54-65) and L- Arginine template inhibitor CS107 | Descriptor: | HIRUDIN I, N-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-4-[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE, THROMBIN | Authors: | Remiche, J, Sauvage, E, Herman, R, Charlier, P. | Deposit date: | 2004-09-02 | Release date: | 2006-05-24 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Design, Synthesis and Evaluation of Graftable Thrombin Inhibitors for the Preparation of Blood-Compatible Polymer Materials. Org.Biomol.Chem., 3, 2005
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4UFF
| Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl- propanamide | Descriptor: | (2R)-2-(benzylsulfonylamino)-N-(2-((4-carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl-propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... | Authors: | Ruehmann, E, Heine, A, Klebe, G. | Deposit date: | 2015-03-16 | Release date: | 2016-01-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
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4UFD
| Thrombin in complex with 4-(((1-((2S)-1-((2R)-2-(benzylsulfonylamino)- 3-phenyl-propanoyl)pyrrolidin-2-yl)-1-oxo-ethyl)amino)methyl) benzamidine | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Ruehmann, E, Heine, A, Klebe, G. | Deposit date: | 2015-03-16 | Release date: | 2016-01-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.429 Å) | Cite: | Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
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4UFG
| Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-((1S)-2-((4- carbamimidoylphenyl)methylamino)-1-methyl-2-oxo-ethyl)-N-methyl-3- phenyl-propanamide ethane | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... | Authors: | Ruehmann, E, Heine, A, Klebe, G. | Deposit date: | 2015-03-17 | Release date: | 2016-01-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
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4UFE
| Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-butyl)-3-phenyl-propanamide | Descriptor: | (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... | Authors: | Ruehmann, E, Heine, A, Klebe, G. | Deposit date: | 2015-03-16 | Release date: | 2016-01-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.593 Å) | Cite: | Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
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3PO1
| Thrombin in complex with Benzothiazole Guanidine | Descriptor: | ACETATE ION, SODIUM ION, Thrombin heavy chain, ... | Authors: | Xue, Y. | Deposit date: | 2010-11-21 | Release date: | 2011-11-23 | Last modified: | 2012-07-25 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery of benzothiazole guanidines as novel inhibitors of thrombin and trypsin IV. Bioorg.Med.Chem.Lett., 22, 2012
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3F68
| Thrombin Inhibition | Descriptor: | Hirudin variant-2, N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide, Prothrombin, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-11-05 | Release date: | 2009-10-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin. J.Mol.Biol., 391, 2009
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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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5MLS
| Thrombin Mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(3-chlorobenzyl)pyrrolidine-2-carboxamide | Descriptor: | D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Marca, A, Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-07 | Release date: | 2017-12-20 | Last modified: | 2018-06-13 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Thrombin Mutante A190S in complex with (S)-1-((R)-2-amino-3,3-diphenylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide to be published
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