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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4DY1
 | | tRNA-guanine transglycosylase F92C C158S C281S mutant | | Descriptor: | CHLORIDE ION, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Jakobi, S, Heine, A, Klebe, G. | | Deposit date: | 2012-02-28 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.045 Å) | | Cite: | What Glues a Homodimer Together: Systematic Analysis of the Stabilizing Effect of an Aromatic Hot Spot in the Protein-Protein Interface of the tRNA-Modifying Enzyme Tgt.
Acs Chem.Biol., 10, 2015
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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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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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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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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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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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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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4FRC
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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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1ENU
 | | A new target for shigellosis: Rational design and crystallographic studies of inhibitors of tRNA-guanine transglycosylase | | Descriptor: | 4-AMINOPHTHALHYDRAZIDE, TRNA-GUANINE TRANSGLYCOSYLASE, ZINC ION | | Authors: | Gradler, U, Gerber, H.D, Goodenough-Lashua, D.M, Garcia, G.A, Ficner, R, Reuter, K, Stubbs, M.T, Klebe, G. | | Deposit date: | 2000-03-21 | | Release date: | 2000-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A new target for shigellosis: rational design and crystallographic studies of inhibitors of tRNA-guanine transglycosylase.
J.Mol.Biol., 306, 2001
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2BBF
 | | Crystal structure of tRNA-guanine transglycosylase (TGT) from Zymomonas mobilis in complex with 6-amino-3,7-dihydro-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, ZINC ION, tRNA guanine transglycosylase | | Authors: | Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G. | | Deposit date: | 2005-10-17 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding.
J.Mol.Biol., 370, 2007
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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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4FPS
 | | tRNA-Guanine Transglycosylase in complex with adamantyl-substituted lin-benzoguanine ligand | | Descriptor: | 6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Immekus, F, Klebe, G. | | Deposit date: | 2012-06-22 | | Release date: | 2013-07-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Studies on TGT homodimer interface
To be Published
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4FR6
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7NRG
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7O04
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7O6S
 | | Crystal structure of a shortened IpgC variant in complex with N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine | | Descriptor: | CHLORIDE ION, Chaperone protein IpgC, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Gardonyi, M, Heine, A, Klebe, G. | | Deposit date: | 2021-04-12 | | Release date: | 2022-04-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal structure of a shortened IpgC variant in complex with N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine
To be published
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7OWV
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7P42
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3BIU
 | | Human thrombin-in complex with UB-THR10 | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin, ... | | Authors: | Gerlach, C, Smolinski, M, Steuber, H, Sotriffer, C.A, Heine, A, Hangauer, D.G, Klebe, G. | | Deposit date: | 2007-12-01 | | Release date: | 2007-12-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons
Angew.Chem.Int.Ed.Engl., 46, 2007
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5AF9
 | | Thrombin in complex with 4-Methoxy-N-(2-pyridinyl)benzamide | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methoxy-N-(pyridin-2-yl)benzamide, ... | | Authors: | Ruehmann, E, Heine, A, Klebe, G. | | Deposit date: | 2015-01-20 | | Release date: | 2015-08-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
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5AFY
 | | Thrombin in complex with 3-chloro-benzamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-CHLORO-BENZAMIDE, DIMETHYL SULFOXIDE, ... | | Authors: | Ruehmann, E, Heine, A, Klebe, G. | | Deposit date: | 2015-01-27 | | Release date: | 2015-08-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
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5AFZ
 | | Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-propyl)-3-phenyl-propanamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, N-(BENZYLSULFONYL)-D-PHENYLALANYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE, ... | | Authors: | Ruehmann, E, Heine, A, Klebe, G. | | Deposit date: | 2015-01-27 | | Release date: | 2015-08-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
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