2ZFQ
| Exploring thrombin S3 pocket | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide, BENZAMIDINE, GLYCEROL, ... | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-01-10 | Release date: | 2009-01-13 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Exploring thrombin S3 pocket To be Published
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2ZIQ
| Thrombin Inhibition | Descriptor: | BENZAMIDINE, Hirudin variant-1, N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-02-20 | Release date: | 2009-01-13 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Understanding Thrombin Inhibition To be Published
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2ZDA
| Exploring Thrombin S1 pocket | Descriptor: | D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide, Hirudin variant-1, PHOSPHATE ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2007-11-21 | Release date: | 2008-10-28 | 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
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2ZDL
| Exploring trypsin S3 pocket | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Baum, B, Brandt, T, Heine, A, Klebe, G. | Deposit date: | 2007-11-26 | Release date: | 2008-10-14 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties J.Mol.Biol., 405, 2011
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2ZFP
| Thrombin Inibition | Descriptor: | 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-01-08 | Release date: | 2008-12-16 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin J.Mol.Biol., 391, 2009
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2ZFF
| Exploring Thrombin S1-pocket | Descriptor: | D-phenylalanyl-N-benzyl-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-01-04 | Release date: | 2008-12-16 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Exploring Thrombin S1-pocket To be Published
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2ZG0
| Exploring thrombin S3 pocket | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide, Hirudin, SODIUM ION, ... | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-01-16 | Release date: | 2009-01-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Exploring thrombin S3 pocket To be Published
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5AFY
| 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
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5AFZ
| 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
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5AF9
| 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
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5AHG
| 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
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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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2ZC9
| Thrombin in complex with Inhibitor | Descriptor: | D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2007-11-06 | Release date: | 2008-10-28 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin J.Mol.Biol., 391, 2009
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2ZQ2
| Exploring trypsin S3 pocket | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-08-03 | Release date: | 2009-08-04 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties J.Mol.Biol., 405, 2011
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2ZF0
| Exploring Thrombin S1 Pocket | Descriptor: | D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2007-12-18 | Release date: | 2008-11-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Exploring Thrombin S1 pocket To be Published
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2ZHW
| Exploring thrombin S3 pocket | Descriptor: | Hirudin variant-2, N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, SODIUM ION, ... | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-02-08 | Release date: | 2009-02-10 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Exploring thrombin S3 pocket To be Published
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2ZHD
| Exploring trypsin S3 pocket | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-02-04 | Release date: | 2009-02-10 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties J.Mol.Biol., 405, 2011
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2ZO3
| Bisphenylic Thrombin Inhibitors | Descriptor: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-05-05 | Release date: | 2009-04-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin J.Mol.Biol., 391, 2009
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5A2M
| 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
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3BGC
| HIV-1 protease in complex with a benzyl decorated oligoamine | Descriptor: | CHLORIDE ION, N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide), Protease | Authors: | Boettcher, J, Blum, A, Sammet, B, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-11-26 | Release date: | 2008-09-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors Bioorg.Med.Chem., 16, 2008
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2ZFT
| Exploring trypsin S3 pocket | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-01-11 | Release date: | 2009-01-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties J.Mol.Biol., 405, 2011
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2ZHF
| Exploring thrombin S3 pocket | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide, GLYCEROL, Hirudin variant-2, ... | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-02-04 | Release date: | 2009-02-10 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Exploring thrombin S3 pocket To be Published
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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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