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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1GHX
 | | A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE | | Descriptor: | 2-(2-HYDROXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, ACETYL HIRUDIN, CALCIUM ION, ... | | Authors: | Katz, B.A, Elrod, K, Luong, C, Rice, M, Mackman, R.L, Sprengeler, P.A, Spencer, J, Hatayte, J, Janc, J, Link, J, Litvak, J, Rai, R, Rice, K, Sideris, S, Verner, E, Young, W. | | Deposit date: | 2001-01-22 | | Release date: | 2002-01-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site.
J.Mol.Biol., 307, 2001
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1G30
 | | THROMBIN INHIBITOR COMPLEX | | Descriptor: | HIRUDIN IIB, PROTHROMBIN, [(1-{2[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-1-METHYL-1H-BENZOIMIDAZOL-5-YL}-CYCLOPROPYL)-PYRIDIN-2-YL-METHYLENEAMINOOXY]-ACETIC ACID ETHYL ESTER | | Authors: | Nar, H. | | Deposit date: | 2000-10-23 | | Release date: | 2001-10-23 | | Last modified: | 2018-10-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis for inhibition promiscuity of dual specific thrombin and factor Xa blood coagulation inhibitors.
Structure, 9, 2001
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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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1GHY
 | | A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE | | Descriptor: | 2-(3-HYDROXY-PYRIDIN-2-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, ACETYL HIRUDIN, CALCIUM ION, ... | | Authors: | Katz, B.A, Elrod, K, Luong, C, Rice, M, Mackman, R.L, Sprengeler, P.A, Spencer, J, Hatayte, J, Janc, J, Link, J, Litvak, J, Rai, R, Rice, K, Sideris, S, Verner, E, Young, W. | | Deposit date: | 2001-01-22 | | Release date: | 2002-01-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site.
J.Mol.Biol., 307, 2001
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2C8Z
 | | thrombin inhibitors | | Descriptor: | 1-(3-CHLOROPHENYL)METHANAMINE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ... | | 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 (2.14 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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1GHW
 | | A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE | | Descriptor: | 2-(2-HYDROXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, ACETYL HIRUDIN, SODIUM ION, ... | | Authors: | Katz, B.A, Elrod, K, Luong, C, Rice, M, Mackman, R.L, Sprengeler, P.A, Spencer, J, Hatayte, J, Janc, J, Link, J, Litvak, J, Rai, R, Rice, K, Sideris, S, Verner, E, Young, W. | | Deposit date: | 2001-01-22 | | Release date: | 2002-01-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site
J.Mol.Biol., 307, 2001
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1GJ5
 | | SELECTIVITY AT S1, H2O DISPLACEMENT, UPA, TPA, SER190/ALA190 PROTEASE, STRUCTURE-BASED DRUG DESIGN | | Descriptor: | 2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-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: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.73 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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2C93
 | | thrombin inhibitors | | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ... | | 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: | 2005-12-09 | | Release date: | 2006-07-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 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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2C8X
 | | thrombin inhibitors | | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ... | | 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 (2.17 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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2C90
 | | thrombin inhibitors | | Descriptor: | 1-(4-CHLOROPHENYL)-1H-TETRAZOLE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ... | | 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 (2.25 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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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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2C8Y
 | | thrombin inhibitors | | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE, ... | | 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 (2.2 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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2BDY
 | | thrombin in complex with inhibitor | | Descriptor: | Hirudin IIIB', N-(4-CARBAMIMIDOYL-BENZYL)-2-[2-HYDROXY-6-METHYL-3-(NAPHTHALENE-1-SULFONYLAMINO)-PHENYL]-ACETAMIDE, SODIUM ION, ... | | Authors: | Xue, Y. | | Deposit date: | 2005-10-21 | | Release date: | 2006-10-24 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Phenolic P2/P3 core motif as thrombin inhibitors--design, synthesis, and X-ray co-crystal structure.
Bioorg.Med.Chem.Lett., 16, 2006
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2BVX
 | | Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker | | Descriptor: | ALPHA THROMBIN, HIRUDIN VARIANT-2, N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAMIDE | | 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: | 2005-07-04 | | Release date: | 2006-10-25 | | Last modified: | 2016-12-21 | | Method: | X-RAY DIFFRACTION (3.2 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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1HXE
 | | SERINE PROTEASE | | Descriptor: | HIRUDIN VARIANT-1, RUBIDIUM ION, THROMBIN | | Authors: | Tulinsky, A, Zhang, E. | | Deposit date: | 1995-12-07 | | Release date: | 1996-11-08 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The molecular environment of the Na+ binding site of thrombin.
Biophys.Chem., 63, 1997
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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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2B5T
 | | 2.1 Angstrom structure of a nonproductive complex between antithrombin, synthetic heparin mimetic SR123781 and two S195A thrombin molecules | | Descriptor: | 2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-sulfo-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-sulfonato-beta-D-glucopyranose-(1-4)-2,3-di-O-methyl-6-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3-di-O-methyl-6-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3-di-O-methyl-beta-D-glucopyranuronic acid-(1-4)-2,3,6-tri-O-sulfo-alpha-D-glucopyranose-(1-4)-2,3-di-O-methyl-alpha-L-idopyranuronic acid-(1-4)-methyl 3-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Johnson, D.J, Li, W, Luis, S.A, Carrell, R.W, Huntington, J.A. | | Deposit date: | 2005-09-29 | | Release date: | 2006-09-19 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of monomeric native antithrombin reveals a novel reactive center loop conformation.
J.Biol.Chem., 281, 2006
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1O2G
 | | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | | Descriptor: | 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-BIPHENYL-2-OLATE, ACETYL HIRUDIN, SODIUM ION, ... | | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, W.F, Hui, H, Breitenbucher, G, Allen, D, Janc, J. | | Deposit date: | 2003-03-06 | | Release date: | 2003-05-13 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating
Binding of Active Site-Directed Serine Protease Inhibitors
J.Mol.Biol., 329, 2003
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1O5G
 | | Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA) | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE, CALCIUM ION, Hirudin IIIB', ... | | Authors: | Katz, B.A, Luong, C, Ho, J.D, Somoza, J.R, Gjerstad, E, Tang, J, Williams, S.R, Verner, E, Mackman, R.L, Young, W.B, Sprengeler, P.A, Chan, H, Mortara, K, Janc, J.W, McGrath, M.E. | | Deposit date: | 2003-09-09 | | Release date: | 2004-09-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial Ala190 protease (Ala190 uPA).
J.Mol.Biol., 344, 2004
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1P8V
 | | CRYSTAL STRUCTURE OF THE COMPLEX OF PLATELET RECEPTOR GPIB-ALPHA AND ALPHA-THROMBIN AT 2.6A | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIISOPROPYL PHOSPHONATE, ... | | Authors: | Dumas, J.J, Kumar, R, Seehra, J, Somers, W.S, Mosyak, L. | | Deposit date: | 2003-05-07 | | Release date: | 2003-07-22 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal Structure of the GpIbalpha-Thrombin Complex Essential for Platelet Aggregation
Science, 301, 2003
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1NO9
 | | Design of weakly basic thrombin inhibitors incorporating novel P1 binding functions: molecular and X-ray crystallographic studies. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha Thrombin, N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE, ... | | Authors: | De Simone, G, Menchise, V, Omaggio, S, Pedone, C, Scozzafava, A, Supuran, C.T. | | Deposit date: | 2003-01-16 | | Release date: | 2003-08-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | DESIGN OF WEAKLY BASIC THROMBIN INHIBITORS INCORPORATING NOVEL P1 BINDING FUNCTIONS: MOLECULAR AND X-RAY CRYSTALLOGRAPHIC STUDIES
Biochemistry, 42, 2003
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1QHR
 | | NOVEL COVALENT ACTIVE SITE THROMBIN INHIBITORS | | Descriptor: | 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE, ALPHA THROMBIN, HIRUGEN | | Authors: | Jhoti, H, Cleasby, A, Reid, S, Thomas, P, Wonacott, A. | | Deposit date: | 1999-05-26 | | Release date: | 2000-05-31 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 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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1QJ6
 | | Novel Covalent Active Site Thrombin Inhibitors | | Descriptor: | 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN | | Authors: | Jhoti, H, Cleasby, A. | | Deposit date: | 1999-06-22 | | Release date: | 2000-06-22 | | Last modified: | 2018-05-30 | | Method: | X-RAY DIFFRACTION (2.2 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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1QJ7
 | | Novel Covalent Active Site Thrombin Inhibitors | | Descriptor: | 6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDROXY-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN | | Authors: | Jhoti, H, Cleasby, A. | | Deposit date: | 1999-06-22 | | Release date: | 2000-06-22 | | Last modified: | 2018-05-30 | | Method: | X-RAY DIFFRACTION (2.2 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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