2CF8
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![BU of 2cf8 by Molmil](/molmil-images/mine/2cf8) | Complex of recombinant human thrombin with an inhibitor | Descriptor: | 4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- ISOPROPYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- 4- YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN IIIA, ... | Authors: | Schweizer, E, Hoffmann-Roeder, A, Olsen, J.A, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F. | Deposit date: | 2006-02-17 | Release date: | 2006-06-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors. Org.Biomol.Chem., 4, 2006
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2JH0
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![BU of 2jh0 by Molmil](/molmil-images/mine/2jh0) | Human Thrombin Hirugen Inhibitor complex | Descriptor: | (2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE, CALCIUM ION, HIRUDIN IIIA, ... | Authors: | Senger, S, Chan, C, Convery, M.A, Hubbard, J.A, Young, R.J, Shah, G.P, Watson, N.S. | Deposit date: | 2007-02-19 | Release date: | 2007-05-08 | Last modified: | 2013-08-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Sulfonamide-Related Conformational Effects and Their Importance in Structure-Based Design. Bioorg.Med.Chem.Lett., 17, 2007
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2CF9
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![BU of 2cf9 by Molmil](/molmil-images/mine/2cf9) | Complex of recombinant human thrombin with an inhibitor | Descriptor: | 4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN IIIA, ... | Authors: | Schweizer, E, Hoffmann-Roeder, A, Olsen, J.A, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F. | Deposit date: | 2006-02-17 | Release date: | 2006-06-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors. Org.Biomol.Chem., 4, 2006
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1TOM
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![BU of 1tom by Molmil](/molmil-images/mine/1tom) | ALPHA-THROMBIN COMPLEXED WITH HIRUGEN | Descriptor: | ALPHA-THROMBIN, HIRUGEN, METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE | Authors: | Chen, Z. | Deposit date: | 1996-12-06 | Release date: | 1997-03-12 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Synthesis, evaluation, and crystallographic analysis of L-371,912: A potent and selective active-site thrombin inhibitor. Bioorg.Med.Chem.Lett., 7, 1997
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1T4U
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![BU of 1t4u by Molmil](/molmil-images/mine/1t4u) | Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin | Descriptor: | 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER, Hirudin IIIA, Prothrombin | Authors: | Spurlino, J. | Deposit date: | 2004-04-30 | Release date: | 2005-03-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis BIOORG.MED.CHEM.LETT., 14, 2004
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1T4V
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![BU of 1t4v by Molmil](/molmil-images/mine/1t4v) | Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin | Descriptor: | Hirudin IIIA, N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE, Prothrombin | Authors: | Spurlino, J. | Deposit date: | 2004-04-30 | Release date: | 2005-03-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis BIOORG.MED.CHEM.LETT., 14, 2004
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1AIX
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![BU of 1aix by Molmil](/molmil-images/mine/1aix) | HUMAN ALPHA-THROMBIN TERNARY COMPLEX WITH EXOSITE INHIBITOR HIRUGEN AND ACTIVE SITE INHIBITOR PHCH2OCO-D-DPA-PRO-BOROVAL | Descriptor: | ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), HIRUGEN, ... | Authors: | Skordalakes, E, Dodson, G, Elgendy, S, Goodwin, C.A, Green, D, Tyrrel, R, Scully, M.F, Freyssinet, J, Kakkar, V.V, Deadman, J. | Deposit date: | 1997-04-30 | Release date: | 1997-10-15 | Last modified: | 2013-03-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The refined 1.9-A X-ray crystal structure of D-Phe-Pro-Arg chloromethylketone-inhibited human alpha-thrombin: structure analysis, overall structure, electrostatic properties, detailed active-site geometry, and structure-function relationships. Protein Sci., 1, 1992
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2R2M
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![BU of 2r2m by Molmil](/molmil-images/mine/2r2m) | 2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors | Descriptor: | Hirudin-3A, N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide, Thrombin heavy chain, ... | Authors: | Spurlino, J. | Deposit date: | 2007-08-27 | Release date: | 2008-08-26 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors Bioorg.Med.Chem.Lett., 17, 2007
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3C27
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![BU of 3c27 by Molmil](/molmil-images/mine/3c27) | Cyanofluorophenylacetamides as Orally Efficacious Thrombin Inhibitors | Descriptor: | Hirudin-3A, N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide, Thrombin heavy chain, ... | Authors: | Spurlino, J.C, McMillan, M, Lewandowski, F, Milligan, C. | Deposit date: | 2008-01-24 | Release date: | 2009-02-17 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.182 Å) | Cite: | Cyanofluorophenylacetamides as Orally Efficacious Thrombin Inhibitors To be Published
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1HGT
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![BU of 1hgt by Molmil](/molmil-images/mine/1hgt) | |
2JH6
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![BU of 2jh6 by Molmil](/molmil-images/mine/2jh6) | Human Thrombin Hirugen Inhibitor complex | Descriptor: | 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE, CALCIUM ION, HIRUDIN IIIA, ... | Authors: | Senger, S, Chan, C, Convery, M.A, Hubbard, J.A, Young, R.J, Shah, G.P, Watson, N.S. | Deposit date: | 2007-02-20 | Release date: | 2007-05-08 | Last modified: | 2013-08-07 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Sulfonamide-Related Conformational Effects and Their Importance in Structure-Based Design. Bioorg.Med.Chem.Lett., 17, 2007
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1HAH
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![BU of 1hah by Molmil](/molmil-images/mine/1hah) | THE ISOMORPHOUS STRUCTURES OF PRETHROMBIN2, HIRUGEN-AND PPACK-THROMBIN: CHANGES ACCOMPANYING ACTIVATION AND EXOSITE BINDING TO THROMBIN | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), ... | Authors: | Tulinsky, A, Vijayalakshmi, J. | Deposit date: | 1994-06-27 | Release date: | 1994-12-20 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The isomorphous structures of prethrombin2, hirugen-, and PPACK-thrombin: changes accompanying activation and exosite binding to thrombin. Protein Sci., 3, 1994
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2JH5
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![BU of 2jh5 by Molmil](/molmil-images/mine/2jh5) | Human Thrombin Hirugen Inhibitor complex | Descriptor: | 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFONAMIDE, CALCIUM ION, HIRUDIN IIIA, ... | Authors: | Senger, S, Chan, C, Convery, M.A, Hubbard, J.A, Young, R.J, Shah, G.P, Watson, N.S. | Deposit date: | 2007-02-20 | Release date: | 2007-05-08 | Last modified: | 2017-06-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Sulfonamide-Related Conformational Effects and Their Importance in Structure-Based Design. Bioorg.Med.Chem.Lett., 17, 2007
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1HDT
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![BU of 1hdt by Molmil](/molmil-images/mine/1hdt) | |
4AZ2
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![BU of 4az2 by Molmil](/molmil-images/mine/4az2) | Human thrombin - inhibitor complex | Descriptor: | (R)-N-((S)-1-CARBAMIMIDOYL-PIPERIDIN-3-YLMETHYL)-2-(NAPHTHALENE-2-SULFONYLAMINO)-3-PHENYL-PROPIONAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN-3A', ... | Authors: | Banner, D.W, D'Arcy, A, Winkler, F.K, Hilpert, K. | Deposit date: | 2012-06-22 | Release date: | 2012-08-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Design and Synthesis of Potent and Highly Selective Thrombin Inhibitors. J.Med.Chem., 37, 1994
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4AYY
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![BU of 4ayy by Molmil](/molmil-images/mine/4ayy) | Human thrombin - inhibitor complex | Descriptor: | (R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-4-methyl-piperidine-2-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN-3A', ... | Authors: | Banner, D.W, D'Arcy, A, Winkler, F.K, Hilpert, K. | Deposit date: | 2012-06-22 | Release date: | 2012-08-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Design and Synthesis of Potent and Highly Selective Thrombin Inhibitors. J.Med.Chem., 37, 1994
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1BMM
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![BU of 1bmm by Molmil](/molmil-images/mine/1bmm) | |
1BMN
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![BU of 1bmn by Molmil](/molmil-images/mine/1bmn) | |
4AYV
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![BU of 4ayv by Molmil](/molmil-images/mine/4ayv) | Human thrombin - inhibitor complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN-3A', SODIUM ION, ... | Authors: | Banner, D.W, D'Arcy, A, Winkler, F.K, Hilpert, K. | Deposit date: | 2012-06-22 | Release date: | 2012-08-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Design and Synthesis of Potent and Highly Selective Thrombin Inhibitors. J.Med.Chem., 37, 1994
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1DWE
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![BU of 1dwe by Molmil](/molmil-images/mine/1dwe) | |
1DWD
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![BU of 1dwd by Molmil](/molmil-images/mine/1dwd) | |
1DWC
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![BU of 1dwc by Molmil](/molmil-images/mine/1dwc) | |
1DWB
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![BU of 1dwb by Molmil](/molmil-images/mine/1dwb) | |
1VIT
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![BU of 1vit by Molmil](/molmil-images/mine/1vit) | THROMBIN:HIRUDIN 51-65 COMPLEX | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA THROMBIN, ... | Authors: | Vitali, J, Edwards, B.F.P. | Deposit date: | 1996-01-31 | Release date: | 1997-04-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structure of a bovine thrombin-hirudin51-65 complex determined by a combination of molecular replacement and graphics. Incorporation of known structural information in molecular replacement. Acta Crystallogr.,Sect.D, 52, 1996
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