5DPF
 
 | | Thermolysin in complex with inhibitor. | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2015-09-12 | | Release date: | 2015-10-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data.
J. Comput. Aided Mol. Des., 29, 2015
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5DR8
 | | Endothiapepsin in complex with fragment 330 | | Descriptor: | 2-chlorobenzohydrazide, ACETATE ION, Endothiapepsin, ... | | Authors: | Heine, A, Knoerlein, A, Schiebel, J, Klebe, G. | | Deposit date: | 2015-09-15 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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8A4N
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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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8AE9
 | | Human Aldose Reductase in Complex with a Hydroxyphenyl-Thiophen-Acid Inhibitor (Schl32357) | | Descriptor: | 5-(5-(3-hydroxyphenyl)thiophen-2-yl)pentanoic acid, Aldose reductase, DIMETHYL SULFOXIDE, ... | | Authors: | Hubert, L.-S, Heine, A, Klebe, G, Reul, S. | | Deposit date: | 2022-07-12 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Human Aldose Reductase in Complex with a Hydroxyphenyl-Thiophen-Acid Inhibitor (Schl32357)
To Be Published
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8AUU
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8AQP
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8AQG
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8B3N
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8B3R
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8B34
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8B66
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1Y5W
 | | tRNA-guanine Transglycosylase (TGT) in complex with 6-Amino-4-[2-(4-methylphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G. | | Deposit date: | 2004-12-03 | | Release date: | 2005-12-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.58 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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1Y5V
 | | tRNA-Guanine Transglycosylase (TGT) in complex with 6-Amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G. | | Deposit date: | 2004-12-03 | | Release date: | 2005-12-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.58 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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6EMM
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with Salicylic acid | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 2-HYDROXYBENZOIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2017-10-02 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
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3BIV
 | | Human thrombin-in complex with UB-THR11 | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)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 (1.8 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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6YGV
 | | tRNA-Guanine Transglycosylase (TGT) in co-crystallized complex with (E)-N-ethyl-4-oxo-4-phenylbut-2-enamide | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | | Authors: | Nguyen, A, Heyder, L, Heine, A, Diederich, W, Klebe, G. | | Deposit date: | 2020-03-27 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Ligands disturb dimer contacts
To Be Published
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6YGW
 | | TGT W178F mutant labelled mit 5F-Trp crystallised at pH 5.5 | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Nguyen, A, Heine, A, Klebe, G. | | Deposit date: | 2020-03-27 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Mutation study on tRNA-guanine transglycosylase within 19F NMR experiments for conformational change analysis
To Be Published
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6YIX
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6YIV
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6YGP
 | | TGT WT labelled mit 5F-Trp crystallised at pH 5.5 | | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Nguyen, A, Heine, A, Klebe, G. | | Deposit date: | 2020-03-27 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Mutation study on tRNA-guanine transglycosylase within 19F NMR experiments for conformational change analysis
To Be Published
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6YIW
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6YFW
 | | TGT H333F mutant crystallised at pH 8.5 | | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Nguyen, A, Heine, A, Klebe, G. | | Deposit date: | 2020-03-26 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Mutation study on tRNA-guanine transglycosylase for catalysis Testing
To Be Published
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6YGO
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6YIS
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