5L7W
| 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | Deposit date: | 2016-06-04 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme. J. Med. Chem., 59, 2016
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3CKT
| HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (orthorombic space group) | Descriptor: | (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, CHLORIDE ION, Protease | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2008-03-17 | Release date: | 2009-03-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors J.Mol.Biol., 410, 2011
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5JS6
| Crystal structure of 17beta-hydroxysteroid dehydrogenase 14 T205 variant in complex with NAD. | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | Deposit date: | 2016-05-07 | Release date: | 2016-07-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.002 Å) | Cite: | New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor. J.Med.Chem., 59, 2016
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3DUX
| Understanding Thrombin Inhibition | Descriptor: | 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-07-18 | Release date: | 2009-06-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin J.Mol.Biol., 391, 2009
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6SF9
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3UTU
| High affinity inhibitor of human thrombin | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Steinmetzer, T, Heine, A, Klebe, G. | Deposit date: | 2011-11-26 | Release date: | 2012-08-29 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Beyond heparinization: design of highly potent thrombin inhibitors suitable for surface coupling Chemmedchem, 7, 2012
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5L7Y
| 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | Descriptor: | (4-fluoranyl-3-oxidanyl-phenyl)-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | Deposit date: | 2016-06-04 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.912 Å) | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme. J. Med. Chem., 59, 2016
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3DHK
| Bisphenylic Thrombin Inhibitors | Descriptor: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-06-18 | Release date: | 2009-05-19 | 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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6SY3
| Cationic Trypsin in Complex with a D-DiPhe-Pro-pyridine derivative | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... | Authors: | Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-09-27 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins? J.Med.Chem., 63, 2020
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3MSN
| Crystal structure of Thermolysin in complex with N-methylurea | Descriptor: | CALCIUM ION, GLYCEROL, N-METHYLUREA, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-04-29 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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6T3P
| Human Aldose Reductase Mutant L300A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid) | Descriptor: | Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Hubert, L.-S, Ley, M, Heine, A, Klebe, G. | Deposit date: | 2019-10-11 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.97 Å) | Cite: | Human Aldose Reductase Mutant L300A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid) To Be Published
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6T7Q
| Human Aldose Reductase Mutant L301A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid) | Descriptor: | 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldo-keto reductase family 1 member B1, CITRIC ACID, ... | Authors: | Hubert, L.-S, Ley, M, Heine, A, Klebe, G. | Deposit date: | 2019-10-23 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.01 Å) | Cite: | Human Aldose Reductase Mutant L301A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid) To Be Published
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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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3MS3
| Crystal structure of Thermolysin in complex with Aniline | Descriptor: | ANILINE, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-04-29 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3MSA
| Crystal structure of Thermolysin in complex with 3-Bromophenol | Descriptor: | 3-bromophenol, CALCIUM ION, GLYCEROL, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-04-29 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3MSF
| Crystal structure of Thermolysin in complex with Urea | Descriptor: | CALCIUM ION, GLYCEROL, Thermolysin, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-04-29 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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4FPT
| Carbonic Anhydrase II in complex with ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-carboxylate | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Di Pizio, A, Heine, A, Klebe, G. | Deposit date: | 2012-06-22 | Release date: | 2013-07-03 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | High resolution crystal structures of Carbonic Anhydrase II in complex with novel sulfamide binders To be Published
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4E2V
| tRNA-guanine transglycosylase Y106F, C158V mutant in complex with preQ1 | Descriptor: | 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Schmidt, I, Reuter, K, Klebe, G, Heine, A, Tidten, N. | Deposit date: | 2012-03-09 | Release date: | 2013-03-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.18 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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3EGK
| KNOBLE Inhibitor | Descriptor: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | Authors: | Baum, B, Heine, A, Klebe, G, Muenzel, M. | Deposit date: | 2008-09-10 | Release date: | 2008-09-30 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | KNOBLE: a knowledge-based approach for the design and synthesis of readily accessible small-molecule chemical probes to test protein binding Angew.Chem.Int.Ed.Engl., 46, 2007
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4H7Z
| tRNA-guanine transglycosylase Y106F, C158V mutant in complex with guanine | Descriptor: | GLYCEROL, GUANINE, Queuine tRNA-ribosyltransferase, ... | Authors: | Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2012-09-21 | Release date: | 2012-10-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.68 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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4H6E
| tRNA-guanine transglycosylase Y106F, C158V, V233G mutant apo structure | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2012-09-19 | Release date: | 2012-11-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.42 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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3EIM
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5J9M
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5JZY
| Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]-L-prolinamide, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-05-17 | Release date: | 2017-06-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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5J9N
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