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6Z8X
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BU of 6z8x by Molmil
X-ray structure of the complex between human alpha thrombin and a thrombin binding aptamer variant (TBA-3Leu), which contains leucyl amide in the side chain of Thy3 at N3.
Descriptor: D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, POTASSIUM ION, Prothrombin, ...
Authors:Troisi, R, Timofeev, E.N, Sica, F.
Deposit date:2020-06-02
Release date:2021-01-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Expanding the recognition interface of the thrombin-binding aptamer HD1 through modification of residues T3 and T12.
Mol Ther Nucleic Acids, 23, 2021
6Z8V
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X-ray structure of the complex between human alpha thrombin and a thrombin binding aptamer variant (TBA-3L), which contains 1-beta-D-lactopyranosyl residue in the side chain of Thy3 at N3.
Descriptor: D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, POTASSIUM ION, Prothrombin, ...
Authors:Troisi, R, Timofeev, E.N, Sica, F.
Deposit date:2020-06-02
Release date:2021-01-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Expanding the recognition interface of the thrombin-binding aptamer HD1 through modification of residues T3 and T12.
Mol Ther Nucleic Acids, 23, 2021
4THN
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BU of 4thn by Molmil
THE CRYSTAL STRUCTURE OF ALPHA-THROMBIN-HIRUNORM IV COMPLEX REVEALS A NOVEL SPECIFICITY SITE RECOGNITION MODE.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN, HIRUNORM IV
Authors:Lombardi, A, De Simone, G, Nastri, F, Galdiero, S, Della Morte, R, Staiano, N, Pedone, C, Bolognesi, M, Pavone, V.
Deposit date:1998-09-18
Release date:1999-06-15
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The crystal structure of alpha-thrombin-hirunorm IV complex reveals a novel specificity site recognition mode.
Protein Sci., 8, 1999
3DA9
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BU of 3da9 by Molmil
Crystal structure of thrombin in complex with inhibitor
Descriptor: Hirudin peptide, SODIUM ION, Thrombin heavy chain, ...
Authors:Xue, Y, Hansson, S.K.
Deposit date:2008-05-29
Release date:2009-05-19
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Compounds binding to the S2-S3 pockets of thrombin.
J.Med.Chem., 52, 2009
4RKJ
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BU of 4rkj by Molmil
Crystal structure of thrombin mutant S195T (free form)
Descriptor: GLYCEROL, POTASSIUM ION, Thrombin heavy chain, ...
Authors:Pelc, A.L, Chen, Z, Gohara, D.W, Vogt, A.D, Pozzi, N, Di Cera, E.
Deposit date:2014-10-13
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Why ser and not thr brokers catalysis in the trypsin fold.
Biochemistry, 54, 2015
3EGK
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BU of 3egk by Molmil
KNOBLE Inhibitor
Descriptor: Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ...
Authors:Baum, B, Heine, A, Klebe, G, Muenzel, M.
Deposit date:2008-09-10
Release date:2008-09-30
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:KNOBLE: a knowledge-based approach for the design and synthesis of readily accessible small-molecule chemical probes to test protein binding
Angew.Chem.Int.Ed.Engl., 46, 2007
3EE0
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BU of 3ee0 by Molmil
Crystal Structure of the W215A/E217A Mutant of Human Thrombin (space group P2(1)2(1)2(1))
Descriptor: Thrombin heavy chain, Thrombin light chain
Authors:Gandhi, P.S, Page, M.J, Chen, Z, Bush-Pelc, L, Di Cera, E.
Deposit date:2008-09-03
Release date:2009-07-07
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Molecular Basis for the Kinetic Differences of the W215A/E217A Mutant of Human and Murine Thrombin
To be Published
4RN6
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BU of 4rn6 by Molmil
Structure of prethrombin-2 mutant s195a bound to the active site inhibitor argatroban
Descriptor: (2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carboxylic acid, Thrombin heavy chain
Authors:Pozzi, N, Chen, Z, Zapata, F, Niu, W, Barranco-Medina, S, Pelc, L.A, Di Cera, E.
Deposit date:2014-10-23
Release date:2014-11-05
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3 Å)
Cite:Autoactivation of thrombin precursors.
J.Biol.Chem., 288, 2013
4RKO
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BU of 4rko by Molmil
Crystal structure of thrombin mutant S195T bound with PPACK
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 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, ...
Authors:Pelc, A.L, Chen, Z, Gohara, D.W, Vogt, A.D, Pozzi, N, Di Cera, E.
Deposit date:2014-10-13
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Why ser and not thr brokers catalysis in the trypsin fold.
Biochemistry, 54, 2015
3E6P
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BU of 3e6p by Molmil
Crystal structure of human meizothrombin desF1
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, D-PHENYLALANYL-N-[(1S)-4-{[(Z)-AMINO(IMINO)METHYL]AMINO}-1-(CHLOROACETYL)BUTYL]-L-PROLINAMIDE, Prothrombin, ...
Authors:Papaconstantinou, M.E, Gandhi, P, Chen, Z, Bah, A, Di Cera, E.
Deposit date:2008-08-15
Release date:2008-11-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Na(+) binding to meizothrombin desF1.
Cell.Mol.Life Sci., 65, 2008
3EQ0
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BU of 3eq0 by Molmil
Thrombin Inhibitor
Descriptor: (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ...
Authors:Baum, B, Heine, A, Klebe, G, Steinmetzer, T.
Deposit date:2008-09-30
Release date:2009-08-18
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Thrombin Inhibition
To be Published
3F68
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BU of 3f68 by Molmil
Thrombin Inhibition
Descriptor: Hirudin variant-2, N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide, Prothrombin, ...
Authors:Baum, B, Heine, A, Klebe, G.
Deposit date:2008-11-05
Release date:2009-10-20
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin.
J.Mol.Biol., 391, 2009
4UE7
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BU of 4ue7 by Molmil
Thrombin in complex with 1-amidinopiperidine
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2014-12-16
Release date:2015-08-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.129 Å)
Cite:Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
4UFF
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BU of 4uff by Molmil
Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl- propanamide
Descriptor: (2R)-2-(benzylsulfonylamino)-N-(2-((4-carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl-propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2015-03-16
Release date:2016-01-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures.
Chemmedchem, 11, 2016
4UD9
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BU of 4ud9 by Molmil
Thrombin in complex with 5-chlorothiophene-2-carboxamide
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-CHLORO-2-THIOPHENECARBOXAMIDE, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2014-12-09
Release date:2015-08-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.124 Å)
Cite:Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
4UEH
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BU of 4ueh by Molmil
Thrombin in complex with benzamidine
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZAMIDINE, GLYCEROL, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2014-12-17
Release date:2015-08-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
4UFE
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BU of 4ufe by Molmil
Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-butyl)-3-phenyl-propanamide
Descriptor: (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2015-03-16
Release date:2016-01-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.593 Å)
Cite:Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures.
Chemmedchem, 11, 2016
4UFD
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BU of 4ufd by Molmil
Thrombin in complex with 4-(((1-((2S)-1-((2R)-2-(benzylsulfonylamino)- 3-phenyl-propanoyl)pyrrolidin-2-yl)-1-oxo-ethyl)amino)methyl) benzamidine
Descriptor: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2015-03-16
Release date:2016-01-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.429 Å)
Cite:Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures.
Chemmedchem, 11, 2016
4UFG
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BU of 4ufg by Molmil
Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-((1S)-2-((4- carbamimidoylphenyl)methylamino)-1-methyl-2-oxo-ethyl)-N-methyl-3- phenyl-propanamide ethane
Descriptor: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2015-03-17
Release date:2016-01-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures.
Chemmedchem, 11, 2016
4UDW
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BU of 4udw by Molmil
Thrombin in complex with 1-(2R)-2-amino-3-phenyl-propanoyl-N-(2, 5dichlorophenyl)methylpyrrolidine-2-carboxamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide, GLYCEROL, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2014-12-12
Release date:2015-08-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
3DUX
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BU of 3dux by Molmil
Understanding Thrombin Inhibition
Descriptor: 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
Authors:Baum, B, Heine, A, Klebe, G.
Deposit date:2008-07-18
Release date:2009-06-23
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
3DHK
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BU of 3dhk by Molmil
Bisphenylic Thrombin Inhibitors
Descriptor: Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ...
Authors:Baum, B, Heine, A, Klebe, G.
Deposit date:2008-06-18
Release date:2009-05-19
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
3D49
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BU of 3d49 by Molmil
Thrombin Inhibition
Descriptor: BENZAMIDINE, Hirudin variant-1, SODIUM ION, ...
Authors:Baum, B, Heine, A, Klebe, G.
Deposit date:2008-05-14
Release date:2009-04-14
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Understanding Thrombin Inhibition
To be Published
3EDX
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BU of 3edx by Molmil
Crystal structure of the W215A/E217A mutant of murine thrombin
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, SULFATE ION, Thrombin heavy chain, ...
Authors:Gandhi, P.S, Page, M.J, Chen, Z, Bush-pelc, L, Di Cera, E.
Deposit date:2008-09-03
Release date:2009-07-07
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Molecular Basis for the Kinetic Differences of the W215A/E217A Mutant of Human and Murine Thrombin
To be Published
3DD2
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BU of 3dd2 by Molmil
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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