2Z7K
 
 | | tRNA-Guanine transglycosylase (TGT) in complex with 2-Amino-lin-Benzoguanine | | Descriptor: | 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Ritschel, T, Heine, A, Klebe, G. | | Deposit date: | 2007-08-24 | | Release date: | 2008-08-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGT
Chembiochem, 10, 2009
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2ZDM
 | | Exploring trypsin S3 pocket | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)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: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.93 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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2ZGX
 | | Thrombin Inhibition | | Descriptor: | 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-01-28 | | Release date: | 2008-12-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
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3PWW
 | | Endothiapepsin in complex with saquinavir | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Endothiapepsin, GLYCEROL | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-12-09 | | Release date: | 2011-12-14 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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3PVK
 | | Secreted aspartic protease 2 in complex with benzamidine | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, BENZAMIDINE, Candidapepsin-2, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-12-07 | | Release date: | 2011-12-07 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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3N9W
 | | Crystal structure of 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase (IspD) in complex with 1,2-Propanediol | | Descriptor: | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, R-1,2-PROPANEDIOL, S-1,2-PROPANEDIOL | | Authors: | Behnen, J, Heine, A, Klebe, G. | | Deposit date: | 2010-05-31 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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3PCZ
 | | Endothiapepsin in complex with benzamidine | | Descriptor: | BENZAMIDINE, DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-10-22 | | Release date: | 2011-10-19 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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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: | 2024-10-30 | | 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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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: | 2024-10-30 | | 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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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: | 2024-10-30 | | 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: | 2024-10-23 | | 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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2ZQ1
 | | Exploring trypsin S3 pocket | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-08-03 | | Release date: | 2009-08-04 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.68 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: | 2024-10-30 | | 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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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: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Exploring Thrombin S1 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: | 2024-11-13 | | 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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2Z1V
 | | tRNA guanine transglycosylase E235Q mutant apo structure, pH 8.5 | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Tidten, N, Stengl, B, Heine, A, Garcia, G.A, Klebe, G, Reuter, K. | | Deposit date: | 2007-05-15 | | Release date: | 2007-11-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Glutamate versus Glutamine Exchange Swaps Substrate Selectivity in tRNA-Guanine Transglycosylase: Insight into the Regulation of Substrate Selectivity by Kinetic and Crystallographic Studies
J.Mol.Biol., 374, 2007
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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: | 2024-11-13 | | 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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2ZDN
 | | Exploring trypsin S3 pocket | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)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: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.98 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: | 2024-11-13 | | 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: | 2024-10-30 | | 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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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: | 2024-10-23 | | 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: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Understanding Thrombin Inhibition
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: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Exploring thrombin S3 pocket
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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2Z1W
 | | tRNA guanine transglycosylase TGT E235Q mutant in complex with BDI (2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE) | | Descriptor: | 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Tidten, N, Stengl, B, Heine, A, Garcia, G.A, Klebe, G, Reuter, K. | | Deposit date: | 2007-05-16 | | Release date: | 2007-11-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Glutamate versus Glutamine Exchange Swaps Substrate Selectivity in tRNA-Guanine Transglycosylase: Insight into the Regulation of Substrate Selectivity by Kinetic and Crystallographic Studies
J.Mol.Biol., 374, 2007
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