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5A2M
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BU of 5a2m by Molmil
Thrombin Inhibitor
Descriptor: (2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2015-05-20
Release date:2016-06-01
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Thrombin Inhibition
To be Published
5AF9
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BU of 5af9 by Molmil
Thrombin in complex with 4-Methoxy-N-(2-pyridinyl)benzamide
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methoxy-N-(pyridin-2-yl)benzamide, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2015-01-20
Release date:2015-08-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
5AFY
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BU of 5afy by Molmil
Thrombin in complex with 3-chloro-benzamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-CHLORO-BENZAMIDE, DIMETHYL SULFOXIDE, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2015-01-27
Release date:2015-08-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
5AFZ
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BU of 5afz by Molmil
Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-propyl)-3-phenyl-propanamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, N-(BENZYLSULFONYL)-D-PHENYLALANYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2015-01-27
Release date:2015-08-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
5AHG
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BU of 5ahg by Molmil
Thrombin in complex with ((4-chlorophenyl)sulfamoyl))diemethylamine
Descriptor: ((4-Chlorophenyl)sulfamoyl))dimethylamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2015-02-06
Release date:2015-08-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
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
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
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
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
4E7R
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BU of 4e7r by Molmil
Thrombin in complex with 3-amidinophenylalanine inhibitor
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide, GLYCEROL, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2012-03-19
Release date:2012-06-20
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:New 3-amidinophenylalanine-derived inhibitors of matriptase
MEDCHEMCOMM, 3, 2012
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
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

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