1UMA
| ALPHA-THROMBIN (HIRUGEN) COMPLEXED WITH NA-(N,N-DIMETHYLCARBAMOYL)-ALPHA-AZALYSINE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN, HIRUDIN I, ... | Authors: | Nardini, M, Pesce, A, Rizzi, M, Casale, E, Ferraccioli, R, Balliano, G, Milla, P, Ascenzi, P, Bolognesi, M. | Deposit date: | 1996-03-26 | Release date: | 1996-11-08 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Human alpha-thrombin inhibition by the active site titrant N alpha-(N,N-dimethylcarbamoyl)-alpha-azalysine p-nitrophenyl ester: a comparative kinetic and X-ray crystallographic study. J.Mol.Biol., 258, 1996
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1QUR
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1QJ1
| Novel Covalent Active Site Thrombin Inhibitors | Descriptor: | 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN | Authors: | Jhoti, H, Cleasby, A. | Deposit date: | 1999-06-21 | Release date: | 2000-06-22 | Last modified: | 2018-05-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template Biochemistry, 38, 1999
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1IHS
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1WAY
| Active site thrombin inhibitors | Descriptor: | 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE, DIMETHYL SULFOXIDE, HIRUGEN, ... | Authors: | Hartshorn, M.J, Murray, C.W, Cleasby, A, Frederickson, M, Tickle, I.J, Jhoti, H. | Deposit date: | 2004-10-28 | Release date: | 2005-01-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Fragment-Based Lead Discovery Using X-Ray Crystallography J.Med.Chem., 48, 2005
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2ZHW
| Exploring thrombin S3 pocket | Descriptor: | Hirudin variant-2, N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, SODIUM ION, ... | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-02-08 | Release date: | 2009-02-10 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Exploring thrombin S3 pocket To be Published
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1RIW
| Thrombin in complex with natural product inhibitor Oscillarin | Descriptor: | (2R,3AS,6R,7AS)-N-(2-{1-[AMINO(IMINO)METHYL]-2,5-DIHYDRO-1H-PYRROL-3-YL}ETHYL)-6-HYDROXY-1-{N-[(2S)-2-HYDROXY-3-PHENYLPROPANOYL]PHENYLALANYL}OCTAHYDRO-1H-INDOLE-2-CARBOXAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin IIB, ... | Authors: | Hanessian, S, Tremblay, M, Petersen, J.F.W. | Deposit date: | 2003-11-18 | Release date: | 2004-11-09 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | The N-acyloxyiminium ion aza-Prins route to octahydroindoles: total synthesis and structural confirmation of the antithrombotic marine natural product oscillarin J.Am.Chem.Soc., 126, 2004
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1D3D
| CRYSTAL STRUCTURE OF HUMAN ALPHA THROMBIN IN COMPLEX WITH BENZOTHIOPHENE INHIBITOR 4 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-6-OL, ALPHA-THROMBIN, ... | Authors: | Chirgadze, N.Y. | Deposit date: | 1999-09-29 | Release date: | 2000-10-04 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | The crystal structures of human alpha-thrombin complexed with active site-directed diamino benzo[b]thiophene derivatives: a binding mode for a structurally novel class of inhibitors Protein Sci., 9, 2000
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4DII
| X-ray structure of the complex between human alpha thrombin and thrombin binding aptamer in the presence of potassium 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 (2.05 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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1A5G
| HUMAN THROMBIN COMPLEXED WITH NOVEL SYNTHETIC PEPTIDE MIMETIC INHIBITOR AND HIRUGEN | Descriptor: | (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide, ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), ... | Authors: | St Charles, R, Tulinsky, A, Kahn, M. | Deposit date: | 1998-02-16 | Release date: | 1998-05-27 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Bound structures of novel P3-P1' beta-strand mimetic inhibitors of thrombin. J.Med.Chem., 42, 1999
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1B5G
| HUMAN THROMBIN COMPLEXED WITH NOVEL SYNTHETIC PEPTIDE MIMETIC INHIBITOR AND HIRUGEN | Descriptor: | ALPHA-THROMBIN, HIRUGEN, SODIUM ION, ... | Authors: | St Charles, R, Tulinsky, A, Kahn, M. | Deposit date: | 1998-03-05 | Release date: | 1998-05-27 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Bound structures of novel P3-P1' beta-strand mimetic inhibitors of thrombin. J.Med.Chem., 42, 1999
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1D4P
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5GIM
| Crystal structure of thrombin-avathrin complex | Descriptor: | C-terminal peptide from Putative uncharacterized protein avahiru, N-terminal peptide from Putative uncharacterized protein avahiru, Thrombin light chain, ... | Authors: | Kini, R.M, Koh, C.Y, Iyer, J.K, Swaminathan, K. | Deposit date: | 2016-06-24 | Release date: | 2017-05-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Avathrin: a novel thrombin inhibitor derived from a multicopy precursor in the salivary glands of the ixodid tick, Amblyomma variegatum. FASEB J., 31, 2017
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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
| 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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1EOL
| Design of P1' and P3' residues of trivalent thrombin inhibitors and their crystal structures | Descriptor: | ALPHA THROMBIN, THROMBIN INHIBITOR P628 | Authors: | Slon-Usakiewicz, J.J, Sivaraman, J, Li, Y, Cygler, M, Konishi, Y. | Deposit date: | 2000-03-23 | Release date: | 2000-05-03 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Design of P1' and P3' residues of trivalent thrombin inhibitors and their crystal structures. Biochemistry, 39, 2000
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8KME
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3E6P
| Crystal structure of human meizothrombin desF1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, D-PHENYLALANYL-N-[(1S)-4-{[(Z)-AMINO(IMINO)METHYL]AMINO}-1-(CHLOROACETYL)BUTYL]-L-PROLINAMIDE, Prothrombin, ... | Authors: | Papaconstantinou, M.E, Gandhi, P, Chen, Z, Bah, A, Di Cera, E. | Deposit date: | 2008-08-15 | Release date: | 2008-11-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Na(+) binding to meizothrombin desF1. Cell.Mol.Life Sci., 65, 2008
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2ZHE
| Exploring thrombin S3 pocket | Descriptor: | Hirudin variant-2, N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, SODIUM ION, ... | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-02-04 | Release date: | 2009-02-10 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Exploring thrombin S3 pocket To be Published
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6V5T
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1BB0
| THROMBIN INHIBITORS WITH RIGID TRIPEPTIDYL ALDEHYDES | Descriptor: | 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide, HIRUGEN, SODIUM ION, ... | 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: | 1998-04-28 | Release date: | 1999-04-27 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.1 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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2THF
| STRUCTURE OF HUMAN ALPHA-THROMBIN Y225F MUTANT BOUND TO D-PHE-PRO-ARG-CHLOROMETHYLKETONE | 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: | Caccia, S, Futterer, K, Di Cera, E, Waksman, G. | Deposit date: | 1999-01-26 | Release date: | 1999-03-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Unexpected crucial role of residue 225 in serine proteases. Proc.Natl.Acad.Sci.USA, 96, 1999
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5GDS
| HIRUNORMS ARE TRUE HIRUDIN MIMETICS. THE CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN:HIRUNORM V COMPLEX | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN, HIRUNORM V | Authors: | De Simone, G, Lombardi, A, Galdiero, S, Nastri, F, Della Morte, R, Staiano, N, Pedone, C, Bolognesi, M, Pavone, V. | Deposit date: | 1997-07-17 | Release date: | 1998-01-21 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Hirunorms are true hirudin mimetics. The crystal structure of human alpha-thrombin-hirunorm V complex. Protein Sci., 7, 1998
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1HXF
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7SR9
| Human alpha-thrombin with 180- and 220- loops replaced with homologous loops from protein C | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, SULFATE ION, ... | Authors: | Di Cera, E, Ruben, E.A, Chen, Z. | Deposit date: | 2021-11-08 | Release date: | 2021-12-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The active site region plays a critical role in Na + binding to thrombin. J.Biol.Chem., 298, 2022
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