3DN5
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![BU of 3dn5 by Molmil](/molmil-images/mine/3dn5) | Aldose Reductase in complex with novel biarylic inhibitor | Descriptor: | 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Klebe, G. | Deposit date: | 2008-07-01 | Release date: | 2009-04-07 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structure-Based Optimization of Aldose Reductase Inhibitors Originating from Virtual Screening Chemmedchem, 4, 2009
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3BGC
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![BU of 3bgc by Molmil](/molmil-images/mine/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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2NQZ
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![BU of 2nqz by Molmil](/molmil-images/mine/2nqz) | Trna-guanine transglycosylase (TGT) mutant in complex with 7-deaza-7-aminomethyl-guanine | Descriptor: | 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Tidten, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2006-11-01 | Release date: | 2007-11-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor Plos One, 8, 2013
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2ZGB
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![BU of 2zgb by Molmil](/molmil-images/mine/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
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![BU of 2zhq by Molmil](/molmil-images/mine/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
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![BU of 2zi2 by Molmil](/molmil-images/mine/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
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![BU of 2zc9 by Molmil](/molmil-images/mine/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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2ZDL
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![BU of 2zdl by Molmil](/molmil-images/mine/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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2ZQ2
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![BU of 2zq2 by Molmil](/molmil-images/mine/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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2ZDA
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![BU of 2zda by Molmil](/molmil-images/mine/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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3BGB
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![BU of 3bgb by Molmil](/molmil-images/mine/3bgb) | HIV-1 protease in complex with a isobutyl decorated oligoamine | Descriptor: | CHLORIDE ION, N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpropyl)benzenesulfonamide], 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 (1.9 Å) | Cite: | Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors Bioorg.Med.Chem., 16, 2008
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3BLL
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![BU of 3bll by Molmil](/molmil-images/mine/3bll) | TGT mutant in complex with Boc-preQ1 | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | Authors: | Tidten, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2007-12-11 | Release date: | 2008-12-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor Plos One, 8, 2013
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2PWC
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![BU of 2pwc by Molmil](/molmil-images/mine/2pwc) | HIV-1 protease in complex with a amino decorated pyrrolidine-based inhibitor | Descriptor: | CHLORIDE ION, GLYCEROL, Gag-Pol polyprotein (Pr160Gag-Pol), ... | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-05-11 | Release date: | 2008-04-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold. J.Med.Chem., 51, 2008
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2ZFP
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![BU of 2zfp by Molmil](/molmil-images/mine/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
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![BU of 2zff by Molmil](/molmil-images/mine/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
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![BU of 2zg0 by Molmil](/molmil-images/mine/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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2ZFT
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![BU of 2zft by Molmil](/molmil-images/mine/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
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![BU of 2zhf by Molmil](/molmil-images/mine/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
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![BU of 2znk by Molmil](/molmil-images/mine/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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2Q38
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![BU of 2q38 by Molmil](/molmil-images/mine/2q38) | Carbonic Anhydrase II in complex with Saccharin at 1.95 Angstrom | Descriptor: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, BENZOIC ACID, Carbonic anhydrase 2, ... | Authors: | Schulze Wischeler, J, Heine, A, Klebe, G. | Deposit date: | 2007-05-30 | Release date: | 2007-10-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Saccharin Inhibits Carbonic Anhydrases: Possible Explanation for its Unpleasant Metallic Aftertaste. Angew.Chem.Int.Ed.Engl., 46, 2007
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2ZFR
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![BU of 2zfr by Molmil](/molmil-images/mine/2zfr) | Exploring thrombin S3 pocket | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide, GLYCEROL, Hirudin, ... | 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 (1.85 Å) | Cite: | Exploring thrombin S3 pocket To be Published
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2ZFQ
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![BU of 2zfq by Molmil](/molmil-images/mine/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
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![BU of 2ziq by Molmil](/molmil-images/mine/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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2ZHW
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![BU of 2zhw by Molmil](/molmil-images/mine/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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2ZF0
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![BU of 2zf0 by Molmil](/molmil-images/mine/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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