3S1G
 
 | | tRNA-Guanine Transglycosylase in complex with lin-Benzohypoxanthine Inhibitor | | Descriptor: | 2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Klebe, G, Immekus, F, Heine, A. | | Deposit date: | 2011-05-15 | | Release date: | 2012-05-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
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3SM0
 | | tRNA-Guanine Transglycosylase in complex with lin-Benzohypoxanthine Inhibitor | | Descriptor: | 4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Klebe, G, Immekus, F, Heine, A. | | Deposit date: | 2011-06-27 | | Release date: | 2012-06-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
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3TLL
 | | tRNA-Guanine Transglycosylase in complex with N-Ethyl-lin-benzoguanine Inhibitor | | Descriptor: | 6-(ethylamino)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Klebe, G, Immekus, F, Heine, A. | | Deposit date: | 2011-08-30 | | Release date: | 2012-07-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
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2Q1B
 | | Carbonic Anhydrase II in Complex with Saccharin | | Descriptor: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, BENZOIC ACID, Carbonic anhydrase 2, ... | | Authors: | Klebe, G, Heine, A, Koehler, K. | | Deposit date: | 2007-05-24 | | Release date: | 2007-09-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Saccharin Inhibits Carbonic Anhydrases: Possible Explanation for its Unpleasant Metallic Aftertaste.
Angew.Chem.Int.Ed.Engl., 46, 2007
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3RR4
 | | tRNA-Guanine Transglycosylase in complex with N-Methyl-lin-Benzoguanine Inhibitor | | Descriptor: | 2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Klebe, G, Immekus, F, Heine, A. | | Deposit date: | 2011-04-29 | | Release date: | 2012-04-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
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3KIG
 | | Mutant carbonic anhydrase II in complex with an azide and an alkyne | | Descriptor: | 2-azido-N-(2-sulfanylethyl)ethanamide, 3-ethynylbenzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Schulze-Wischeler, J, Niehage, N.U, Heine, A, Klebe, G. | | Deposit date: | 2009-11-02 | | Release date: | 2010-11-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Stereo- and Regioselective Azide/Alkyne Cycloadditions in Carbonic Anhydrase II via Tethering, Monitored by Crystallography and Mass Spectrometry.
Chemistry, 17, 2011
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6ZN0
 | | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with isonicotinamidine | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, DIMETHYL SULFOXIDE, ISONICOTINAMIDINE, ... | | Authors: | Oebbeke, M, Heine, A, Klebe, G. | | Deposit date: | 2020-07-06 | | Release date: | 2020-12-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 60, 2021
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3BL3
 | | tRNA guanine transglycosylase V233G mutant apo structure | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Tidten, N, Heine, A, Reuter, K, Klebe, G. | | Deposit date: | 2007-12-10 | | Release date: | 2008-12-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.25 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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3C2Y
 | | tRNA-Guanine Transglycosylase (TGT) in complex with 6-Amino-2-methyl-1,7-dihydro-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Ritschel, T, Heine, A, Klebe, G. | | Deposit date: | 2008-01-26 | | Release date: | 2009-02-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.78 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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1V2V
 | | Benzamidine in complex with bovine trypsin variant X(SSAI)bT.C1 | | Descriptor: | BENZAMIDINE, CALCIUM ION, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2T
 | | Trypsin inhibitor in complex with bovine trypsin variant X(SSFI.Glu)bT.B4 | | Descriptor: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2K
 | | Factor XA specific Inhibitor in complex with bovine trypsin variant X(triple.Glu)bT.D2 | | Descriptor: | CALCIUM ION, SULFATE ION, Trypsin, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2Q
 | | Trypsin inhibitor in complex with bovine trypsin variant X(SSWI)bT.B4 | | Descriptor: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2N
 | | Potent factor XA inhibitor in complex with bovine trypsin variant X(99/175/190)bT | | Descriptor: | 2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE, CALCIUM ION, Trypsin | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2S
 | | Benzamidine in complex with bovine trypsin variant X(SSFI.Glu)bT.D1 | | Descriptor: | BENZAMIDINE, CALCIUM ION, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2J
 | | BENZAMIDINE IN COMPLEX WITH BOVINE TRYPSIN VARIANT X(SSRI)bT.C1 | | Descriptor: | BENZAMIDINE, CALCIUM ION, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2O
 | | Trypsin inhibitor in complex with bovine trypsin variant X(SSYI)bT.B4 | | Descriptor: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2L
 | | Benzamidine in complex with bovine trypsin variant X(triple.Glu)bT.D1 | | Descriptor: | BENZAMIDINE, CALCIUM ION, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2P
 | | Trypsin inhibitor in complex with bovine trypsin variant X(SSYI)bT.A4 | | Descriptor: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2W
 | | Trypsin inhibitor in complex with bovine trypsin variant X(SSAI)bT.B4 | | Descriptor: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2M
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1V2U
 | | Benzamidine in complex with bovine trypsin varinat X(SSAI)bT.D1 | | Descriptor: | BENZAMIDINE, CALCIUM ION, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2R
 | | Trypsin inhibitor in complex with bovine trypsin variant X(SSRI)bT.B4 | | Descriptor: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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5EN4
 | | Complex of 17-beta-hydroxysteroid dehydrogenase type 14 with 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: | 2015-11-09 | | Release date: | 2016-11-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.52 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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1K5H
 | | 1-deoxy-D-xylulose-5-phosphate reductoisomerase | | Descriptor: | 1-deoxy-D-xylulose-5-phosphate reductoisomerase | | Authors: | Reuter, K, Sanderbrand, S, Jomaa, H, Wiesner, J, Steinbrecher, I, Beck, E, Hintz, M, Klebe, G, Stubbs, M.T. | | Deposit date: | 2001-10-10 | | Release date: | 2002-02-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of 1-deoxy-D-xylulose-5-phosphate reductoisomerase, a crucial enzyme in the non-mevalonate pathway of isoprenoid biosynthesis.
J.Biol.Chem., 277, 2002
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