1IHS
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1NT1
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![BU of 1nt1 by Molmil](/molmil-images/mine/1nt1) | thrombin in complex with selective macrocyclic inhibitor | Descriptor: | (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OCTAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZA-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE, 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: | 2003-01-28 | Release date: | 2003-09-02 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and synthesis of potent and selective macrocyclic thrombin inhibitors Bioorg.Med.Chem.Lett., 13, 2003
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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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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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2ZHW
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![BU of 2zhw by Molmil](/molmil-images/mine/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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1WAY
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![BU of 1way by Molmil](/molmil-images/mine/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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1RIW
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![BU of 1riw by Molmil](/molmil-images/mine/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
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![BU of 1d3d by Molmil](/molmil-images/mine/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
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![BU of 4dii by Molmil](/molmil-images/mine/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
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![BU of 1a5g by Molmil](/molmil-images/mine/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
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![BU of 1b5g by Molmil](/molmil-images/mine/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
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![BU of 5gim by Molmil](/molmil-images/mine/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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8KME
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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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1THP
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![BU of 1thp by Molmil](/molmil-images/mine/1thp) | STRUCTURE OF HUMAN ALPHA-THROMBIN Y225P 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, PROTEIN (THROMBIN HEAVY CHAIN), PROTEIN (THROMBIN LIGHT CHAIN) | Authors: | Caccia, S, Futterer, K, Di Cera, E, Waksman, G. | Deposit date: | 1999-01-26 | Release date: | 1999-03-03 | Last modified: | 2023-08-23 | 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
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![BU of 5gds by Molmil](/molmil-images/mine/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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1EOJ
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![BU of 1eoj by Molmil](/molmil-images/mine/1eoj) | Design of P1' and P3' residues of trivalent thrombin inhibitors and their crystal structures | Descriptor: | ALPHA THROMBIN, THROMBIN INHIBITOR P798 | 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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1B7X
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![BU of 1b7x by Molmil](/molmil-images/mine/1b7x) | STRUCTURE OF HUMAN ALPHA-THROMBIN Y225I MUTANT BOUND TO D-PHE-PRO-ARG-CHLOROMETHYLKETONE | Descriptor: | PROTEIN (INHIBITOR), PROTEIN (THROMBIN HEAVY CHAIN), PROTEIN (THROMBIN LIGHT CHAIN) | Authors: | Caccia, S, Futterer, K, Di Cera, E, Waksman, G. | Deposit date: | 1999-01-25 | Release date: | 1999-03-02 | Last modified: | 2023-08-09 | 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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1A2C
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![BU of 1a2c by Molmil](/molmil-images/mine/1a2c) | Structure of thrombin inhibited by AERUGINOSIN298-A from a BLUE-GREEN ALGA | Descriptor: | Aeruginosin 298-A, Hirudin variant-2, SODIUM ION, ... | Authors: | Rios-Steiner, J.L, Murakami, M, Tulinsky, A. | Deposit date: | 1997-12-26 | Release date: | 1998-07-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of Thrombin Inhibited by Aeruginosin 298-A from a Blue-Green Alga J.Am.Chem.Soc., 120, 1998
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1KTT
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![BU of 1ktt by Molmil](/molmil-images/mine/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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2ZHE
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![BU of 2zhe by Molmil](/molmil-images/mine/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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7KME
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1EOL
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![BU of 1eol by Molmil](/molmil-images/mine/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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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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