3QRO
 
 | | HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor | | Descriptor: | 4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide, CHLORIDE ION, DITHIANE DIOL, ... | | Authors: | Lindemann, I, Heine, A, Klebe, G. | | Deposit date: | 2011-02-18 | | Release date: | 2012-02-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.616 Å) | | Cite: | Design of a series of novel three-armed pyrrolidine-based inhibitors for HIV-1 protease
To be Published
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3QPJ
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3Q6Y
 | | Endothiapepsin in complex with a pyrrolidine based inhibitor | | Descriptor: | (3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate), DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2011-01-04 | | Release date: | 2012-01-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.351 Å) | | Cite: | Endothiapepsin in complex with a pyrrolidine based inhibitor
To be Published
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3QTO
 | | Thrombin Inhibition by Pyridin Derivatives | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-prolinamide, GLYCEROL, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-02-23 | | Release date: | 2012-02-29 | | 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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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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3QX5
 | | Thrombin Inhibition by Pyridin Derivatives | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide, GLYCEROL, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-03-01 | | Release date: | 2012-03-07 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.35 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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3QRS
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3RLW
 | | Human Thrombin in complex with MI328 | | 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 (1.69 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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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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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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3T8H
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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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3QN8
 | | HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor | | Descriptor: | (4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, Protease | | Authors: | Lindemann, I, Heine, A, Klebe, G. | | Deposit date: | 2011-02-08 | | Release date: | 2012-02-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.382 Å) | | Cite: | Novel inhibitors for HIV-1 protease
To be Published
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3QTV
 | | Thrombin Inhibition by Pyridin Derivatives | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-prolinamide, GLYCEROL, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-02-23 | | Release date: | 2012-02-29 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.63 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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3QWC
 | | Thrombin Inhibition by Pyridin Derivatives | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-3-yl)methyl]-L-prolinamide, GLYCEROL, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-02-28 | | Release date: | 2012-03-14 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.75 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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3QP0
 | | HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor | | Descriptor: | (4aS,7aS)-1,4-bis[3-(hydroxymethyl)benzyl]hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, Protease | | Authors: | Lindemann, I, Heine, A, Klebe, G. | | Deposit date: | 2011-02-11 | | Release date: | 2012-02-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Novel inhibitors for HIV-1 protease
To be Published
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3QRM
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3T8D
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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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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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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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