1C1W
 
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3S7H
 | | Structure of thrombin mutant Y225P in the E* form | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Prothrombin | | Authors: | Niu, W, Chen, Z, Gandhi, P, Vogt, A, Pozzi, N, Pele, L.A, Zapata, F, Di Cera, E. | | Deposit date: | 2011-05-26 | | Release date: | 2011-07-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic and Kinetic Evidence of Allostery in a Trypsin-like Protease.
Biochemistry, 50, 2011
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3SQE
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5E8E
 | | Crystal structure of thrombin bound to an exosite 1-specific IgA Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CITRIC ACID, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, ... | | Authors: | Baglin, T.P, Langdown, J, Frasson, R, Huntington, J.A. | | Deposit date: | 2015-10-14 | | Release date: | 2015-10-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and characterization of an antibody directed against exosite I of thrombin.
J.Thromb.Haemost., 14, 2016
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1C5O
 | | STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR | | Descriptor: | BENZAMIDINE, Hirudin, SODIUM ION, ... | | Authors: | Katz, B.A, Mackman, R, Luong, C, Radika, K, Martelli, A, Sprengeler, P.A, Wang, J, Chan, H, Wong, L. | | Deposit date: | 1999-12-22 | | Release date: | 2000-12-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis for selectivity of a small molecule, S1-binding, submicromolar inhibitor of urokinase-type plasminogen activator.
Chem.Biol., 7, 2000
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6TKH
 | | Tsetse thrombin inhibitor in complex with human alpha-thrombin - orthorhombic form at 7keV | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, SODIUM ION, ... | | Authors: | Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B. | | Deposit date: | 2019-11-28 | | Release date: | 2020-11-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates.
Cell Chem Biol, 28, 2021
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3DD2
 | | Crystal structure of an RNA aptamer bound to human thrombin | | Descriptor: | ACETIC ACID, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Long, S.B, Sullenger, B.A. | | Deposit date: | 2008-06-04 | | Release date: | 2008-11-11 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of an RNA aptamer bound to thrombin.
Rna, 14, 2008
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1G32
 | | THROMBIN INHIBITOR COMPLEX | | Descriptor: | 4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H-BENZOIMIDAZOL-2-YLMETHYL]-AMINO}-BENZAMIDINE, HIRUDIN IIB, PROTHROMBIN | | Authors: | Nar, H. | | Deposit date: | 2000-10-23 | | Release date: | 2001-10-23 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis for inhibition promiscuity of dual specific thrombin and factor Xa blood coagulation inhibitors.
Structure, 9, 2001
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1ZRB
 | | Thrombin in complex with an azafluorenyl inhibitor 23b | | Descriptor: | 11-peptide hirudin fragment, 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMETHYL-5-CHLOROBENZYLAMIDE, N-OXIDE, ... | | Authors: | Stauffer, K.J, Williams, P.D, Selnick, H.G, Nantermet, P.G, Newton, C.L, Homnick, C.F, Zrada, M.M, Lewis, S.D, Lucas, B.J, Krueger, J.A, Pietrak, B.L, Lyle, E.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Wallace, A.A, Sitko, G.R, Cook, J.J, Holahan, M.A, Stranieri-Michener, M, Leonard, Y.M, Lynch Jr, J.J, McMasters, D.R, Yan, Y. | | Deposit date: | 2005-05-19 | | Release date: | 2005-06-07 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 9-hydroxyazafluorenes and their use in thrombin inhibitors
J.Med.Chem., 48, 2005
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4AX9
 | | Human thrombin complexed with Napsagatran, RO0466240 | | Descriptor: | 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl] -cyclopropyl-amino]ethanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ... | | Authors: | Banner, D.W, D'Arcy, A, Winkler, F.K, Hilpert, K, Spinelli, S, Cambillau, C. | | Deposit date: | 2012-06-11 | | Release date: | 2012-06-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design and Synthesis of Potent and Highly Selective Thrombin Inhibitors.
J.Med.Chem., 37, 1994
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3SHC
 | | Human Thrombin In Complex With UBTHR101 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide, Hirudin variant-2, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-06-16 | | Release date: | 2012-06-20 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
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3S7K
 | | Structure of thrombin mutant Y225P in the E form | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, POTASSIUM ION, Prothrombin | | Authors: | Niu, W, Chen, Z, Gandhi, P, Vogt, A, Pozzi, N, Pele, L.A, Zapata, F, Di Cera, E. | | Deposit date: | 2011-05-26 | | Release date: | 2011-07-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic and Kinetic Evidence of Allostery in a Trypsin-like Protease.
Biochemistry, 50, 2011
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2A0Q
 | | Structure of thrombin in 400 mM potassium chloride | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, CHLORIDE ION, POTASSIUM ION, ... | | Authors: | Papaconstantinou, M, Carrell, C.J, Pineda, A.O, Bobofchak, K.M, Mathews, F.S, Flordellis, C.S, Maragoudakis, M.E, Tsopanoglou, N.E, di Cera, E. | | Deposit date: | 2005-06-16 | | Release date: | 2005-07-12 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Thrombin Functions through Its RGD Sequence in a Non-canonical Conformation.
J.Biol.Chem., 280, 2005
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1SFQ
 | | Fast form of thrombin mutant R(77a)A bound to 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, SODIUM ION, ... | | Authors: | Pineda, A.O, Carrell, C.J, Bush, L.A, Prasad, S, Caccia, S, Chen, Z.W, Mathews, F.S, Di Cera, E. | | Deposit date: | 2004-02-20 | | Release date: | 2004-06-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Molecular dissection of na+ binding to thrombin.
J.Biol.Chem., 279, 2004
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1PPB
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1K22
 | | HUMAN THROMBIN-INHIBITOR COMPLEX | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, Prothrombin, ... | | Authors: | Stubbs, M.T, Musil, D. | | Deposit date: | 2001-09-26 | | Release date: | 2002-05-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition.
J.Mol.Biol., 313, 2001
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2AFQ
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6EO8
 | | 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-(beta-D-glucopyranosyloxy)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 (1.94 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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4BAK
 | | Thrombin in complex with inhibitor | | Descriptor: | (2S)-N-(4-CARBAMIMIDOYLBENZYL)-1-[(2R)-2-CYCLOHEXYL-2-{[2-OXO-2-(PROPYLAMINO)ETHYL]AMINO}ACETYL]AZETIDINE-2-CARBOXAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ... | | Authors: | Xue, Y, Musil, D. | | Deposit date: | 2012-09-14 | | Release date: | 2013-01-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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6ZUU
 | | Crystal structure of Thrombin in complex with compound30 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-23 | | Release date: | 2020-10-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 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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6ZV7
 | | Crystal Structure of Thrombin in complex with compound42b | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-24 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 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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6ZUX
 | | Crystal Structure of Thrombin in complex with compound42a | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-23 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 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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4BAH
 | | Thrombin in complex with inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, SODIUM ION, ... | | Authors: | Xue, Y, Musil, D. | | Deposit date: | 2012-09-14 | | Release date: | 2013-01-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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1LHC
 | | HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BOROARG-OH | | Descriptor: | AC-(D)PHE-PRO-BOROARG-OH, ALPHA-THROMBIN, HIRUDIN | | Authors: | Weber, P.C, Lee, S.L, Lewandowski, F.A, Schadt, M.C, Chang, C.H, Kettner, C.A. | | Deposit date: | 1994-12-27 | | Release date: | 1996-11-08 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Kinetic and crystallographic studies of thrombin with Ac-(D)Phe-Pro-boroArg-OH and its lysine, amidine, homolysine, and ornithine analogs.
Biochemistry, 34, 1995
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2C8W
 | | thrombin inhibitors | | Descriptor: | (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM, HIRUDIN VARIANT-2, SODIUM ION, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-08 | | Release date: | 2006-07-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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