1P9A
 
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1NU9
 | | Staphylocoagulase-Prethrombin-2 complex | | Descriptor: | IMIDAZOLE, MERCURY (II) ION, N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, ... | | Authors: | Friedrich, R, Bode, W, Fuentes-Prior, P, Panizzi, P, Bock, P.E. | | Deposit date: | 2003-01-31 | | Release date: | 2003-10-07 | | Last modified: | 2012-12-12 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Staphylocoagulase is a prototype for the mechanism of cofactor-induced zymogen activation
NATURE, 425, 2003
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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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2ZNK
 | | Thrombin Inhibition | | Descriptor: | D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-04-26 | | Release date: | 2009-04-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
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2ZGB
 | | Thrombin Inhibition | | Descriptor: | D-leucyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-01-21 | | Release date: | 2008-12-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
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2ZHQ
 | | Thrombin Inhibition | | Descriptor: | Hirudin variant-1, N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-02-08 | | Release date: | 2009-01-13 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
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2ZI2
 | | Thrombin Inhibition | | Descriptor: | 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, BENZAMIDINE, Hirudin variant-1, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-02-13 | | Release date: | 2009-01-13 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
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4MLF
 | | Crystal structure for the complex of thrombin mutant D102N and hirudin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, Hirudin variant-1, ... | | Authors: | Vogt, A.D, Pozzi, N, Chen, Z, Di Cera, E. | | Deposit date: | 2013-09-06 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Essential role of conformational selection in ligand binding.
Biophys.Chem., 186C, 2014
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1K1O
 | | BOVINE TRYPSIN-INHIBITOR COMPLEX | | Descriptor: | CALCIUM ION, TRYPSIN, {[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]AMINO}ACETIC ACID | | Authors: | Stubbs, M.T. | | Deposit date: | 2001-09-25 | | Release date: | 2001-11-28 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 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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1K1N
 | | BOVINE TRYPSIN-INHIBITOR COMPLEX | | Descriptor: | CALCIUM ION, TRYPSIN, [N-[N-(4-METHOXY-2,3,6-TRIMETHYLPHENYLSULFONYL)-L-ASPARTYL]-D-(4-AMIDINO-PHENYLALANYL)]-PIPERIDINE | | Authors: | Stubbs, M.T. | | Deposit date: | 2001-09-25 | | Release date: | 2001-11-28 | | Last modified: | 2012-12-12 | | Method: | X-RAY DIFFRACTION (2 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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1K1I
 | | BOVINE TRYPSIN-INHIBITOR COMPLEX | | Descriptor: | CALCIUM ION, N-ALPHA-(2-NAPHTHYLSULFONYL)-N-(3-AMIDINO-L-PHENYLALANINYL)-D-PIPECOLINIC ACID, TRYPSIN | | Authors: | Stubbs, M.T. | | Deposit date: | 2001-09-25 | | Release date: | 2001-11-28 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 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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1K1L
 | | BOVINE TRYPSIN-INHIBITOR COMPLEX | | Descriptor: | CALCIUM ION, N-ALPHA-(2-NAPHTHYLSULFONYL)-3-AMIDINO-L-PHENYLALANINE PIPERAZIDE, SULFATE ION, ... | | Authors: | Stubbs, M.T. | | Deposit date: | 2001-09-25 | | Release date: | 2001-11-28 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.5 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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1K1J
 | | BOVINE TRYPSIN-INHIBITOR COMPLEX | | Descriptor: | CALCIUM ION, N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANINYL)ISOPIPECOLINIC ACID METHYL ESTER, SULFATE ION, ... | | Authors: | Stubbs, M.T. | | Deposit date: | 2001-09-25 | | Release date: | 2001-11-28 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 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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1K1M
 | | BOVINE TRYPSIN-INHIBITOR COMPLEX | | Descriptor: | CALCIUM ION, N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANINYL)-4-ACETYL-PIPERAZINE, SULFATE ION, ... | | Authors: | Stubbs, M.T. | | Deposit date: | 2001-09-25 | | Release date: | 2001-11-28 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 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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1K1P
 | | BOVINE TRYPSIN-INHIBITOR COMPLEX | | Descriptor: | CALCIUM ION, TRYPSIN, [((1R)-2-{(2S)-2-[({4-[AMINO(IMINO)METHYL]BENZYL}AMINO)CARBONYL]AZETIDINYL}-1-CYCLOHEXYL-2-OXOETHYL)AMINO]ACETIC ACID | | Authors: | Stubbs, M.T. | | Deposit date: | 2001-09-25 | | Release date: | 2001-11-28 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 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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1JMJ
 | | Crystal Structure of Native Heparin Cofactor II | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, HEPARIN COFACTOR II, ... | | Authors: | Baglin, T.P, Carrell, R.W, Church, F.C, Huntington, J.A. | | Deposit date: | 2001-07-18 | | Release date: | 2002-08-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structures of native and thrombin-complexed heparin cofactor II reveal a multistep allosteric mechanism.
Proc.Natl.Acad.Sci.USA, 99, 2002
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8BW5
 | | X-ray structure of the complex between human alpha thrombin and the duplex/quadruplex aptamer M08s-1_41mer | | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, M08s-1_41mer, N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Troisi, R, Napolitano, V, Sica, F. | | Deposit date: | 2022-12-06 | | Release date: | 2023-07-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Steric hindrance and structural flexibility shape the functional properties of a guanine-rich oligonucleotide.
Nucleic Acids Res., 51, 2023
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5INW
 | | Structure of reaction loop cleaved lamprey angiotensinogen | | Descriptor: | C-terminal peptide of Putative angiotensinogen, Putative angiotensinogen, SULFATE ION | | Authors: | Wei, H, Zhou, A. | | Deposit date: | 2016-03-08 | | Release date: | 2016-10-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Heparin Binds Lamprey Angiotensinogen and Promotes Thrombin Inhibition through a Template Mechanism
J.Biol.Chem., 291, 2016
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5XRF
 | | Crystal structure of Da-36, a thrombin-like enzyme from Deinagkistrodon acutus | | Descriptor: | DI(HYDROXYETHYL)ETHER, Snake venom serine protease Da-36, alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Lin, C.-C, Wu, W.-G, Fan, Q, Tian, J, Zhang, Z, Zheng, Y. | | Deposit date: | 2017-06-08 | | Release date: | 2018-06-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of Da-36, a thrombin-like enzyme from Deinagkistrodon acutus
To Be Published
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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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8TQS
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3QGN
 | | The allosteric E*-E equilibrium is a key property of the trypsin fold | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, IODIDE ION, ... | | Authors: | Niu, W, Gohara, D, Chen, Z, Di Cera, E. | | Deposit date: | 2011-01-24 | | Release date: | 2011-07-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystallographic and kinetic evidence of allostery in a trypsin-like protease.
Biochemistry, 50, 2011
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6T0P
 | | Cationic Trypsin in Complex with a D-Phe-Pro-2-aminopyridine derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... | | Authors: | Ngo, K, Heine, A, Klebe, G. | | Deposit date: | 2019-10-03 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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6T0M
 | | Cationic Trypsin in Complex with a D-Phe-Pro-diaminopyridine derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Ngo, K, Heine, A, Klebe, G. | | Deposit date: | 2019-10-03 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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