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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3S3P
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3T7P
 | | Endothiapepsin in complex with a hydrazide derivative | | Descriptor: | (2R)-2-amino-N'-[(E)-(4-hydroxynaphthalen-1-yl)methylidene]-2-phenylethanehydrazide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2011-07-30 | | Release date: | 2012-08-01 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Endothiapepsin in complex with a hydrazide derivative
To be Published
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3T7X
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3S3S
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3T7Q
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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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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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4NKC
 | | Human Aldose Reductase complexed with Schl7764 at 1.12 A | | Descriptor: | (2Z)-3-(3'-nitrobiphenyl-3-yl)prop-2-enoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Rechlin, C, Heine, A, Klebe, G. | | Deposit date: | 2013-11-12 | | Release date: | 2015-03-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Keys to open the specificity pocket: Biaryl Inhibitors of the human aldose reductase
To be Published
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3LJO
 | | Bovine trypsin in complex with UB-THR 11 | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Wegscheid-Gerlach, C, Heine, A, Klebe, G. | | Deposit date: | 2010-01-26 | | Release date: | 2010-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 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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3LQG
 | | Human aldose reductase mutant T113A complexed with IDD388 | | Descriptor: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, BROMIDE ION, ... | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-02-09 | | Release date: | 2010-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
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3LBO
 | | Human aldose reductase mutant T113C complexed with IDD594 | | Descriptor: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-01-08 | | Release date: | 2010-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
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3LEP
 | | Human Aldose Reductase mutant T113C in complex with IDD388 | | Descriptor: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, BROMIDE ION, ... | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-01-15 | | Release date: | 2010-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
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3LJJ
 | | Bovine trypsin in complex with UB-THR 10 | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Wegscheid-Gerlach, C, Heine, A, Klebe, G. | | Deposit date: | 2010-01-26 | | Release date: | 2010-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.55 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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3LS7
 | | Crystal structure of Thermolysin in complex with Xenon | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Behnen, J, Klebe, G, Heine, A, Brumshtein, B. | | Deposit date: | 2010-02-12 | | Release date: | 2011-02-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Old acquantance rediscovered, use of xenon/protein complexes as a generic tool for SAD phasing of in house data
To be Published
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3LEN
 | | Human Aldose Reductase mutant T113S complexed with Zopolrestat | | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-01-15 | | Release date: | 2011-01-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase
Biochim.Biophys.Acta, 1810, 2011
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3LQL
 | | Human Aldose Reductase mutant T113A complexed with IDD 594 | | Descriptor: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-02-09 | | Release date: | 2010-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
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3LZ3
 | | Human aldose reductase mutant T113S complexed with IDD388 | | Descriptor: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, BROMIDE ION, ... | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-03-01 | | Release date: | 2010-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
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3LD5
 | | Human aldose reductase mutant T113S complexed with IDD594 | | Descriptor: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-01-12 | | Release date: | 2010-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
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3LZ5
 | | Human aldose reductase mutant T113V complexed with IDD594 | | Descriptor: | Aldose Reductase, CITRIC ACID, IDD594, ... | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-03-01 | | Release date: | 2010-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
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3LZY
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3M14
 | | Carbonic Anhydrase II in complex with novel sulfonamide inhibitor | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, N-[(2Z)-1,3-thiazolidin-2-ylidene]sulfamide, ... | | Authors: | Schulze Wischeler, J, Heine, A, Klebe, G, Sandner, N.U. | | Deposit date: | 2010-03-04 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Structural investigation and inhibitor studies on Carbonic Anhydrase II
To be Published
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4MTB
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4PUK
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-03-13 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
J.Med.Chem., 57, 2014
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4PUN
 | | tRNA-Guanine Transglycosylase (TGT) Apo-Structure pH 7.8 | | Descriptor: | DIMETHYL SULFOXIDE, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-03-13 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
J.Med.Chem., 57, 2014
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