6ZUH
 
 | | Crystal Structure of Thrombin in complex with compound17 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin-2, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-22 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 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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6ZUW
 | | Crystal Structure of Thrombin in complex with compound40 | | 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 (2 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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7A0E
 | | The Crystal Structure of Bovine Thrombin in complex with Hirudin (C6U/C14U) at 1.9 Angstroms Resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-1, Prothrombin, ... | | Authors: | Hidmi, T, Mousa, R, Pomyalov, S, Lansky, S, Khouri, L, Metanis, N, Shoham, G. | | Deposit date: | 2020-08-07 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Diselenide crosslinks for enhanced and simplified oxidative protein folding
Commun Chem, 4, 2021
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7A0D
 | | The Crystal Structure of Bovine Thrombin in complex with Hirudin (C16U/C28U) at 1.6 Angstroms Resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-1, Prothrombin, ... | | Authors: | Hidmi, T, Mousa, R, Pomyalov, S, Lansky, S, Khouri, L, Metanis, N, Shoham, G. | | Deposit date: | 2020-08-07 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Diselenide crosslinks for enhanced and simplified oxidative protein folding
Commun Chem, 4, 2021
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7A0F
 | | The Crystal Structure of Bovine Thrombin in complex with Hirudin (C22U/C39U) at 2.7 Angstroms Resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-1, Prothrombin, ... | | Authors: | Hidmi, T, Mousa, R, Pomyalov, S, Lansky, S, Khouri, L, Metanis, N, Shoham, G. | | Deposit date: | 2020-08-07 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Diselenide crosslinks for enhanced and simplified oxidative protein folding
Commun Chem, 4, 2021
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7AC9
 | | Thrombin in complex with D-arginine (j77) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-ARGININE, DIMETHYL SULFOXIDE, ... | | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-09-10 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.393 Å) | | Cite: | Thrombin in complex with D-arginine (j77)
To be published
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1UCY
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1UVT
 | | BOVINE THROMBIN--BM14.1248 COMPLEX | | Descriptor: | N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE, THROMBIN | | Authors: | Engh, R.A, Huber, R. | | Deposit date: | 1996-10-16 | | Release date: | 1997-11-19 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Enzyme flexibility, solvent and 'weak' interactions characterize thrombin-ligand interactions: implications for drug design.
Structure, 4, 1996
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1UVS
 | | BOVINE THROMBIN--BM51.1011 COMPLEX | | Descriptor: | THROMBIN, [[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE | | Authors: | Engh, R.A, Huber, R. | | Deposit date: | 1996-10-16 | | Release date: | 1997-11-19 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Enzyme flexibility, solvent and 'weak' interactions characterize thrombin-ligand interactions: implications for drug design.
Structure, 4, 1996
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1UVU
 | | BOVINE THROMBIN--BM12.1700 COMPLEX | | Descriptor: | 3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER, THROMBIN | | Authors: | Engh, R.A, Huber, R. | | Deposit date: | 1996-10-16 | | Release date: | 1997-11-19 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Enzyme flexibility, solvent and 'weak' interactions characterize thrombin-ligand interactions: implications for drug design.
Structure, 4, 1996
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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: | 2020-07-29 | | 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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1W7G
 | | Alpha-thrombin complex with sulfated hirudin (residues 54-65) and L- Arginine template inhibitor CS107 | | Descriptor: | HIRUDIN I, N-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-4-[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE, THROMBIN | | Authors: | Remiche, J, Sauvage, E, Herman, R, Charlier, P. | | Deposit date: | 2004-09-02 | | Release date: | 2006-05-24 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Design, Synthesis and Evaluation of Graftable Thrombin Inhibitors for the Preparation of Blood-Compatible Polymer Materials.
Org.Biomol.Chem., 3, 2005
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1VIT
 | | THROMBIN:HIRUDIN 51-65 COMPLEX | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA THROMBIN, ... | | Authors: | Vitali, J, Edwards, B.F.P. | | Deposit date: | 1996-01-31 | | Release date: | 1997-04-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure of a bovine thrombin-hirudin51-65 complex determined by a combination of molecular replacement and graphics. Incorporation of known structural information in molecular replacement.
Acta Crystallogr.,Sect.D, 52, 1996
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1VR1
 | | Specifity for Plasminogen Activator Inhibitor-1 | | Descriptor: | Hirudin, thrombin | | Authors: | Dekker, R.J, Eichinger, A, Stoop, A.A, Bode, W, Pannekoek, H, Horrevoets, A.J.G. | | Deposit date: | 1998-12-11 | | Release date: | 1999-12-29 | | Last modified: | 2022-12-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The variable region-1 from tissue-type plasminogen activator confers specificity for plasminogen activator inhibitor-1 to thrombin by facilitating catalysis: release of a kinetic block by a heterologous protein surface loop
J.Mol.Biol., 293, 1999
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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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1WBG
 | | Active site thrombin inhibitors | | Descriptor: | 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE, DIMETHYL SULFOXIDE, HIRUGEN, ... | | Authors: | Hartshorn, M.J, Murray, C.W, Cleasby, A, Frederickson, M, Tickle, I.J, Jhoti, H. | | Deposit date: | 2004-11-01 | | Release date: | 2005-01-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Fragment-Based Lead Discovery Using X-Ray Crystallography
J.Med.Chem., 48, 2005
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1VZQ
 | | Complex of thrombin with designed inhibitor 7165 | | Descriptor: | 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN VARIANT-2, ... | | Authors: | Shaerer, K, Morgenthaler, M, Seiler, P, Diederich, F, Banner, D.W, Tschopp, T, Obst-Sander, U. | | Deposit date: | 2004-05-24 | | Release date: | 2005-06-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Enantiomerically Pure Thrombin Inhibitors for Exploring the Molecular-Recognition Features of the Oxyanion Hole
Helv.Chim.Acta, 87, 2004
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1XM1
 | | Nonbasic Thrombin Inhibitor Complex | | Descriptor: | Hirudin, N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)METHYL]AMINO}METHYL)CYCLOHEXYL]CARBONYL}-3-CYCLOHEXYL-L-ALANYL)AZETIDIN-2-YL]CARBONYL}-L-TYROSYL-N~6~-[AMINO(IMINO)METHYL]-L-LYSINAMIDE, thrombin | | Authors: | Friedrich, R, Bode, W, Schwienhorst, A. | | Deposit date: | 2004-10-01 | | Release date: | 2005-05-10 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Nonbasic Thrombin Inhibitor Complex
To be Published
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1XMN
 | | Crystal structure of thrombin bound to heparin | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, ... | | Authors: | Carter, W.J, Cama, E, Huntington, J.A. | | Deposit date: | 2004-10-04 | | Release date: | 2004-11-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of thrombin bound to heparin
J.Biol.Chem., 280, 2005
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1YCP
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1YPK
 | | Thrombin Inhibitor Complex | | Descriptor: | 10-mer peptide from Acety-Hirudin(54-65) sulfated, Prothrombin heavy chain, Prothrombin light chain, ... | | Authors: | Czodrowski, P, Sotriffer, C, Fokkens, J, Heine, A, Klebe, G. | | Deposit date: | 2005-01-31 | | Release date: | 2006-01-17 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.78 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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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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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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1YPJ
 | | Thrombin Inhibitor Complex | | Descriptor: | (1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-YLMETHYL)-4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-PYRROLO[3,4-C]PYRROL-1-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 (1.78 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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1YPM
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