3RM2
| Human Thrombin in complex with MI003 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-20 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3RML
| Human Thrombin in complex with MI331 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-21 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3RLY
| Human Thrombin in complex with MI329 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-20 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3RMN
| Human Thrombin in complex with MI341 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-21 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3S3J
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3SI4
| Human Thrombin In Complex With UBTHR104 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-06-17 | Release date: | 2012-06-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3S3P
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3SHA
| Human Thrombin In Complex With UBTHR97 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-06-16 | Release date: | 2012-06-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3S3S
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3SHC
| Human Thrombin In Complex With UBTHR101 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-06-16 | Release date: | 2012-06-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3SI3
| Human Thrombin In Complex With UBTHR103 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-06-17 | Release date: | 2012-06-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3T5F
| Human Thrombin In Complex With MI340 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-07-27 | Release date: | 2012-08-01 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3T7Q
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3T8G
| Thermolysin In Complex With UBTLN26 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-08-01 | Release date: | 2012-08-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding. Chemmedchem, 7, 2012
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3T7P
| Endothiapepsin in complex with a hydrazide derivative | Descriptor: | (2R)-2-amino-N'-[(E)-(4-hydroxynaphthalen-1-yl)methylidene]-2-phenylethanehydrazide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2011-07-30 | Release date: | 2012-08-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Endothiapepsin in complex with a hydrazide derivative To be Published
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3T7X
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3T74
| Thermolysin In Complex With UBTLN27 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-07-29 | Release date: | 2012-08-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding. Chemmedchem, 7, 2012
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3T8H
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3T6I
| Endothiapepsin in complex with an azepin derivative | Descriptor: | (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium, (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium, 4-bromobenzoic acid, ... | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2011-07-28 | Release date: | 2012-08-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Endothiapepsin in complex with an azepin derivative To be Published
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3T8F
| Thermolysin In Complex With UBTLN34 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-08-01 | Release date: | 2012-08-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding. Chemmedchem, 7, 2012
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3T8D
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3T73
| Thermolysin In Complex With UBTLN22 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-07-29 | Release date: | 2012-08-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding. Chemmedchem, 7, 2012
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3T87
| Thermolysin In Complex With UBTLN28 | Descriptor: | (2S)-2-({N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl}amino)butanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-08-01 | Release date: | 2012-08-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Thermolysin Inhibition To be Published
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3SV2
| Human Thrombin In Complex With UBTHR105 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-4-ylmethyl)-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-07-12 | Release date: | 2012-06-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3T8C
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