3DA9
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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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1QBV
| CRYSTAL STRUCTURE OF THROMBIN COMPLEXED WITH AN GUANIDINE-MIMETIC INHIBITOR | Descriptor: | Hirudin, THROMBIN (HEAVY CHAIN), THROMBIN (LIGHT CHAIN), ... | Authors: | Bone, R, Lu, T, Illig, C.R, Soll, R.M, Spurlino, J.C. | Deposit date: | 1999-04-27 | Release date: | 1999-10-27 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural analysis of thrombin complexed with potent inhibitors incorporating a phenyl group as a peptide mimetic and aminopyridines as guanidine substitutes. J.Med.Chem., 41, 1998
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7PHX
| Tsetse thrombin inhibitor in complex with human alpha-thrombin - acid-stable sulfotyrosine analogue | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SODIUM ION, Thrombin heavy chain, ... | Authors: | Pereira, P.J.B, Ripoll-Rozada, J, Calisto, B.M. | Deposit date: | 2021-08-18 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Synthesis and evaluation of peptidic thrombin inhibitors bearing acid-stable sulfotyrosine analogues. Chem.Commun.(Camb.), 57, 2021
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1NM6
| thrombin in complex with selective macrocyclic inhibitor at 1.8A | Descriptor: | (11S)-11-BENZYL-6-CHLORO-1,2,10,11,12,13,14,15,16,17,18,19-DODECAHYDRO-5,9-METHANO-2,5,8,10,13,17-BENZOHEXAAZACYCLOHENICOSINE-3,24-DIONE, Hirudin, thrombin | Authors: | Nantermet, P.G, Barrow, J.C, Newton, C.L, Pellicore, J.M, Young, M, Lewis, S.D, Lucas, B.J, Krueger, J.A, McMasters, D.R, Yan, Y, Kuo, L.C, Vacca, J.P, Selnick, H.G. | Deposit date: | 2003-01-09 | Release date: | 2003-09-02 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design and synthesis of potent and selective macrocyclic thrombin inhibitors Bioorg.Med.Chem.Lett., 13, 2003
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1BA8
| THROMBIN INHIBITOR WITH A RIGID TRIPEPTIDYL ALDEHYDES | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUGEN, THROMBIN, ... | Authors: | Krishnan, R, Zhang, E, Hakansson, K, Arni, R.K, Tulinsky, A, Lim-Wilby, M.S.L, Levy, O.E, Semple, J.E, Brunck, T.K. | Deposit date: | 1998-04-23 | Release date: | 1999-04-27 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Highly selective mechanism-based thrombin inhibitors: structures of thrombin and trypsin inhibited with rigid peptidyl aldehydes. Biochemistry, 37, 1998
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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: | 2024-05-01 | 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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3BV9
| Structure of Thrombin Bound to the Inhibitor FM19 | Descriptor: | FM19 inhibitor, GLYCEROL, IODIDE ION, ... | Authors: | Nieman, M.T, Burke, F, Warnock, M, Zhou, Y, Sweigert, J, Chen, A, Ricketts, D, Lucchesi, B.R, Chen, Z, Di Cera, E, Hilfinger, J, Mosberg, H.I, Schmaier, A.H. | Deposit date: | 2008-01-05 | Release date: | 2008-03-04 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Thrombostatin FM compounds: direct thrombin inhibitors - mechanism of action in vitro and in vivo. J.Thromb.Haemost., 6, 2008
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4DIH
| X-ray structure of the complex between human alpha thrombin and thrombin binding aptamer in the presence of sodium ions | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, ... | Authors: | Russo Krauss, I, Merlino, A, Mazzarella, L, Sica, F. | Deposit date: | 2012-01-31 | Release date: | 2012-07-18 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | High-resolution structures of two complexes between thrombin and thrombin-binding aptamer shed light on the role of cations in the aptamer inhibitory activity. Nucleic Acids Res., 40, 2012
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1A3B
| COMPLEX OF HUMAN ALPHA-THROMBIN WITH THE BIFUNCTIONAL BORONATE INHIBITOR BOROLOG1 | Descriptor: | ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), Hirudin, ... | Authors: | Skordalakes, E, Elgendy, S, Dodson, G, Goodwin, C.A, Green, D, Scully, M.F, Freyssinet, J.H, Kakkar, V.V, Deadman, J. | Deposit date: | 1998-01-20 | Release date: | 1998-06-03 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Bifunctional peptide boronate inhibitors of thrombin: crystallographic analysis of inhibition enhanced by linkage to an exosite 1 binding peptide. Biochemistry, 37, 1998
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3BIV
| Human thrombin-in complex with UB-THR11 | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin, ... | Authors: | Gerlach, C, Smolinski, M, Steuber, H, Sotriffer, C.A, Heine, A, Hangauer, D.G, Klebe, G. | Deposit date: | 2007-12-01 | Release date: | 2007-12-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons Angew.Chem.Int.Ed.Engl., 46, 2007
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2PGQ
| Human thrombin mutant C191A-C220A in complex with the inhibitor PPACK | 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, Thrombin heavy chain, ... | Authors: | Bush-Pelc, L.A, Marino, F, Chen, Z, Pineda, A.O, Mathews, F.S, Di Cera, E. | Deposit date: | 2007-04-10 | Release date: | 2007-07-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Important role of the cys-191 cys-220 disulfide bond in thrombin function and allostery J.Biol.Chem., 282, 2007
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1JOU
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2ZNK
| Thrombin Inhibition | Descriptor: | D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-04-26 | Release date: | 2009-04-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry. J.Mol.Biol., 397, 2010
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1A4W
| CRYSTAL STRUCTURES OF THROMBIN WITH THIAZOLE-CONTAINING INHIBITORS: PROBES OF THE S1' BINDING SITE | Descriptor: | ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), HIRUGEN, ... | Authors: | Matthews, J.H, Krishnan, R, Costanzo, M.J, Maryanoff, B.E, Tulinsky, A. | Deposit date: | 1998-02-06 | Release date: | 1998-04-29 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structures of thrombin with thiazole-containing inhibitors: probes of the S1' binding site. Biophys.J., 71, 1996
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1YPG
| Thrombin Inhibitor Complex | Descriptor: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YL-1-CYCLOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, Hirudin, Thrombin heavy chain, ... | Authors: | Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G. | Deposit date: | 2005-01-31 | Release date: | 2006-01-17 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates Angew.Chem.Int.Ed.Engl., 45, 2006
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1AY6
| THROMBIN INHIBITOR FROM THEONALLA, CYCLOTHEANAMIDE-BASED MACROCYCLIC TRIPEPTIDE MOTIF | Descriptor: | HIRUGEN, THROMBIN HEAVY CHAIN, THROMBIN LIGHT CHAIN, ... | Authors: | Ganesh, V, Maryanoff, B.E, Tulinsky, A. | Deposit date: | 1997-11-14 | Release date: | 1998-03-18 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Novel thrombin inhibitors that are based on a macrocyclic tripeptide motif Bioorg.Med.Chem.Lett., 6, 1996
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3LU9
| Crystal structure of human thrombin mutant S195A in complex with the extracellular fragment of human PAR1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Proteinase-activated receptor 1, ... | Authors: | Gandhi, P.S, Chen, Z, Di Cera, E. | Deposit date: | 2010-02-17 | Release date: | 2010-03-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of thrombin bound to the uncleaved extracellular fragment of PAR1. J.Biol.Chem., 285, 2010
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1EB1
| Complex structure of human thrombin with N-methyl-arginine inhibitor | Descriptor: | 3-CYCLOHEXYL-D-ALANYL-L-PROLYL-N~2~-METHYL-L-ARGININE, PEPTIDE INHIBITOR, THROMBIN HEAVY CHAIN, ... | Authors: | Friedrich, R, Steinmetzer, T, Bode, W. | Deposit date: | 2001-07-18 | Release date: | 2002-01-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The Methyl Group of N(Alpha)(Me)Arg-Containing Peptides Disturbs the Active-Site Geometry of Thrombin, Impairing Efficient Cleavage J.Mol.Biol., 316, 2002
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2ZFQ
| Exploring thrombin S3 pocket | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide, BENZAMIDINE, GLYCEROL, ... | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-01-10 | Release date: | 2009-01-13 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Exploring thrombin S3 pocket To be Published
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1SL3
| crystal structue of Thrombin in complex with a potent P1 heterocycle-Aryl based inhibitor | Descriptor: | (2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TETRAZOL-1-YL)BENZYL]ACETAMIDE, Hirudin, thrombin | Authors: | Young, M.B, Barrow, J.C, Glass, K.L, Lundell, G.F, Newton, C.L, Pellicore, J.M, Rittle, K.E, Selnick, H.G, Stauffer, K.J, Vacca, J.P, Williams, P.D, Bohn, D, Clayton, F.C, Cook, J.J, Krueger, J.A, Kuo, L.C, Lewis, S.D, Lucas, B.J, McMasters, D.R, Miller-Stein, C, Pietrak, B.L. | Deposit date: | 2004-03-05 | Release date: | 2004-08-03 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Discovery and evaluation of potent P1 aryl heterocycle-based thrombin inhibitors J.Med.Chem., 47, 2004
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1GJ4
| SELECTIVITY AT S1, H2O DISPLACEMENT, UPA, TPA, SER190/ALA190 PROTEASE, STRUCTURE-BASED DRUG DESIGN | Descriptor: | 6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-CARBOXAMIDINE, ACETYL HIRUDIN, SODIUM ION, ... | Authors: | Katz, B.A, Sprengeler, P.A, Luong, C, Verner, E, Spencer, J.R, Breitenbucher, J.G, Hui, H, McGee, D, Allen, D, Martelli, A, Mackman, R.L. | Deposit date: | 2001-04-27 | Release date: | 2002-04-27 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets. Chem.Biol., 8, 2001
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1YPE
| Thrombin Inhibitor Complex | Descriptor: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, GLYCEROL, Hirudin, ... | Authors: | Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G. | Deposit date: | 2005-01-31 | Release date: | 2006-01-17 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates Angew.Chem.Int.Ed.Engl., 45, 2006
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2BXT
| Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker | Descriptor: | 6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMINO}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL, ALPHA THROMBIN, HIRUDIN VARIANT-2 | Authors: | Bulat, S, Bosio, S, Grabowski, E, Papadopoulos, M.A, Cerezo-Galvez, S, Rosenbaum, C, Matassa, V.G, Ott, I, Metz, G, Schamberger, J, Sekul, R, Feurer, A. | Deposit date: | 2005-07-27 | Release date: | 2006-10-26 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Design and Discovery of Novel, Potent Pyrazinone-Based Thrombin Inhibitors with a Solubilizing P1-P2-Linker Lett.Drug Des.Discovery, 3, 2006
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6EO9
| Crystal structure of thrombin in complex with a novel glucose-conjugated potent inhibitor | Descriptor: | DIMETHYL SULFOXIDE, Hirudin variant-2, N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]propoxy}phenyl)-1-(propan-2-yl)piperidine-4-carboxamide, ... | Authors: | Belviso, B.D, Caliandro, R, Aresta, B.M, De Candia, M, Altomare, C.D. | Deposit date: | 2017-10-09 | Release date: | 2017-12-13 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | How a beta-D-glucoside side chain enhances binding affinity to thrombin of inhibitors bearing 2-chlorothiophene as P1 moiety: crystallography, fragment deconstruction study, and evaluation of antithrombotic properties. J. Med. Chem., 57, 2014
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