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: | 2024-11-13 | | 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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3QBF
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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: | 2024-11-06 | | 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: | 2024-10-09 | | 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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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: | 2024-11-20 | | 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: | 2024-10-16 | | 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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3RMO
 | | Human Thrombin in complex with MI004 | | 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: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.4 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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3RM0
 | | Human Thrombin in complex with MI354 | | 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: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.34 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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3RMM
 | | Human Thrombin in complex with MI332 | | 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: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.58 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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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: | 2024-10-30 | | 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: | 2024-10-09 | | 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: | 2024-10-09 | | 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: | 2024-10-30 | | 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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3QPJ
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3PCW
 | | Endothiapepsin in complex with a fragment | | Descriptor: | 4-(trifluoromethyl)benzenecarboximidamide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-10-22 | | Release date: | 2011-10-19 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3ONB
 | | Bond breakage and relocation of a covalently bound bromine of IDD594 in a complex with hAR T113A mutant after extensive radiation dose | | Descriptor: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-08-28 | | Release date: | 2011-08-17 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Radiation damage reveals promising interaction position
J.SYNCHROTRON RADIAT., 18, 2011
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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: | 2024-10-16 | | 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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5O6X
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal quinoline based inhibitor | | Descriptor: | (4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-2-yl)methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Braun, F, Heine, A, Klebe, G, Marchais-Oberwinkler, S. | | Deposit date: | 2017-06-07 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Eur J Med Chem, 155, 2018
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5O43
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal 2,6-pyridinketone inhibitor. | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 2-fluoranyl-3-[6-[(4-fluoranyl-3-oxidanyl-phenyl)-methyl-amino]pyridin-2-yl]phenol, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Heine, A, Braun, F, Klebe, G, Marchais-Oberwinkler, S. | | Deposit date: | 2017-05-25 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Eur J Med Chem, 155, 2018
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5MB0
 | | Cocktail experiment A: fragments 63, 267, and 291 in complex with Endothiapepsin | | Descriptor: | 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Radeva, N, Heine, A, Klebe, G. | | Deposit date: | 2016-11-07 | | Release date: | 2017-12-20 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.149 Å) | | Cite: | Comparison of cocktail versus single soaking experimets
To Be Published
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5O6O
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal 2,6-pyridinketone inhibitor | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 2-fluoranyl-3-[6-(4-fluoranyl-3-oxidanyl-phenoxy)pyridin-2-yl]phenol, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Heine, A, Braun, F, Klebe, G, Marchais-Oberwinkler, S. | | Deposit date: | 2017-06-07 | | Release date: | 2018-06-06 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Eur J Med Chem, 155, 2018
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