5DR4
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![BU of 5dr4 by Molmil](/molmil-images/mine/5dr4) | Endothiapepsin in complex with fragment 231 | Descriptor: | 7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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5DR1
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![BU of 5dr1 by Molmil](/molmil-images/mine/5dr1) | |
5DR0
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![BU of 5dr0 by Molmil](/molmil-images/mine/5dr0) | Endothiapepsin in complex with fragment 203 | Descriptor: | 1,2-ETHANEDIOL, 5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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5ICS
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![BU of 5ics by Molmil](/molmil-images/mine/5ics) | |
5I09
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![BU of 5i09 by Molmil](/molmil-images/mine/5i09) | |
4DY1
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![BU of 4dy1 by Molmil](/molmil-images/mine/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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4N5P
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![BU of 4n5p by Molmil](/molmil-images/mine/4n5p) | Thermolysin in complex with UBTLN20 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2013-10-10 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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4MXJ
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![BU of 4mxj by Molmil](/molmil-images/mine/4mxj) | Thermolysin in complex with UBTLN35 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2013-09-26 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.349 Å) | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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1PXG
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![BU of 1pxg by Molmil](/molmil-images/mine/1pxg) | Crystal structure of the mutated tRNA-guanine transglycosylase (TGT) D280E complexed with preQ1 | Descriptor: | 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Kittendorf, J.D, Sgraja, T, Reuter, K, Klebe, G, Garcia, G.A. | Deposit date: | 2003-07-04 | Release date: | 2003-09-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | An essential role for aspartate 264 in catalysis by tRNA-guanine transglycosylase from Escherichia coli. J.Biol.Chem., 278, 2003
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2IKG
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![BU of 2ikg by Molmil](/molmil-images/mine/2ikg) | Aldose reductase complexed with nitrophenyl-oxadiazol type inhibitor at 1.43 A | Descriptor: | 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Koch, C, Heine, A, Klebe, G. | Deposit date: | 2006-10-02 | Release date: | 2007-05-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution J.Mol.Biol., 368, 2007
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4LEQ
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![BU of 4leq by Molmil](/molmil-images/mine/4leq) | tRNA guanine transglycosylase (TGT) in complex with Furanoside-Based lin-Benzoguanine 1 | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | Deposit date: | 2013-06-26 | Release date: | 2014-12-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.405 Å) | Cite: | Replacement of Water Molecules in a Phosphate Binding Site by Furanoside-Appended lin-Benzoguanine Ligands of tRNA-Guanine Transglycosylase (TGT). Chemistry, 21, 2015
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2IKI
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![BU of 2iki by Molmil](/molmil-images/mine/2iki) | Human aldose reductase complexed with halogenated IDD-type inhibitor | Descriptor: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Koch, C, Heine, A, Klebe, G. | Deposit date: | 2006-10-02 | Release date: | 2007-05-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution J.Mol.Biol., 368, 2007
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4LBU
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![BU of 4lbu by Molmil](/molmil-images/mine/4lbu) | tRNA guanine transglycosylase (TGT) in complex with Furanoside-Based lin-Benzoguanine 2 | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | Deposit date: | 2013-06-21 | Release date: | 2014-12-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Replacement of Water Molecules in a Phosphate Binding Site by Furanoside-Appended lin-Benzoguanine Ligands of tRNA-Guanine Transglycosylase (TGT). Chemistry, 21, 2015
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5ICM
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![BU of 5icm by Molmil](/molmil-images/mine/5icm) | 17beta-hydroxysteroid dehydrogenase type 14 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: | 2016-02-23 | Release date: | 2016-07-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.68 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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2HV5
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![BU of 2hv5 by Molmil](/molmil-images/mine/2hv5) | Human Aldose Reductase complexed with inhibitor zopolrestat after three days soaking (3days_soaked_3) | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Heine, A, Klebe, G. | Deposit date: | 2006-07-27 | Release date: | 2006-10-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J.Mol.Biol., 363, 2006
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2HVN
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![BU of 2hvn by Molmil](/molmil-images/mine/2hvn) | Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation after one day (1day_cocryst) | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Heine, A, Klebe, G. | Deposit date: | 2006-07-29 | Release date: | 2006-10-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J.Mol.Biol., 363, 2006
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2HVO
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![BU of 2hvo by Molmil](/molmil-images/mine/2hvo) | Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation (10days_cocryst) | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Heine, A, Klebe, G. | Deposit date: | 2006-07-29 | Release date: | 2006-10-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J.Mol.Biol., 363, 2006
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2IKH
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![BU of 2ikh by Molmil](/molmil-images/mine/2ikh) | Human aldose reductase complexed with nitrofuryl-oxadiazol inhibitor at 1.55 A | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC ACID | Authors: | Steuber, H, Koch, C, Heine, A, Klebe, G. | Deposit date: | 2006-10-02 | Release date: | 2007-05-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution J.Mol.Biol., 368, 2007
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2IKJ
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![BU of 2ikj by Molmil](/molmil-images/mine/2ikj) | Human aldose reductase complexed with nitro-substituted IDD-type inhibitor | Descriptor: | (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Koch, C, Heine, A, Klebe, G. | Deposit date: | 2006-10-02 | Release date: | 2007-05-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution J.Mol.Biol., 368, 2007
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5HS6
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![BU of 5hs6 by Molmil](/molmil-images/mine/5hs6) | Human 17beta-hydroxysteroid dehydrogenase type 14 in complex with Estrone | Descriptor: | (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | Deposit date: | 2016-01-25 | Release date: | 2016-07-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.02 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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5DPE
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![BU of 5dpe by Molmil](/molmil-images/mine/5dpe) | 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 (1.34 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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5DQ4
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![BU of 5dq4 by Molmil](/molmil-images/mine/5dq4) | |
5DQ1
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![BU of 5dq1 by Molmil](/molmil-images/mine/5dq1) | Endothiapepsin in complex with fragment 34 | Descriptor: | 1,2-ETHANEDIOL, 3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one, Endothiapepsin, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | Deposit date: | 2015-09-14 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.489 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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5DQ2
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![BU of 5dq2 by Molmil](/molmil-images/mine/5dq2) | Endothiapepsin in complex with fragment 48 | Descriptor: | 1,2-ETHANEDIOL, Endothiapepsin, GLYCEROL, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | Deposit date: | 2015-09-14 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.514 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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5DPF
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![BU of 5dpf by Molmil](/molmil-images/mine/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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