3T8D
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4E7R
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![BU of 4e7r by Molmil](/molmil-images/mine/4e7r) | Thrombin in complex with 3-amidinophenylalanine inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide, GLYCEROL, ... | Authors: | Ruehmann, E, Heine, A, Klebe, G. | Deposit date: | 2012-03-19 | Release date: | 2012-06-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | New 3-amidinophenylalanine-derived inhibitors of matriptase MEDCHEMCOMM, 3, 2012
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4GD0
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![BU of 4gd0 by Molmil](/molmil-images/mine/4gd0) | tRNA-guanine transglycosylase Y106F, C158V mutant | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Schmidt, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2012-07-31 | Release date: | 2012-08-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.29 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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4GB2
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![BU of 4gb2 by Molmil](/molmil-images/mine/4gb2) | HIV-1 protease (mutant Q7K L33I L63I) in complex with a bicyclic pyrrolidine inhibitor | Descriptor: | (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, GLYCEROL, ... | Authors: | Stieler, M, Heine, A, Klebe, G. | Deposit date: | 2012-07-26 | Release date: | 2013-07-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.788 Å) | Cite: | Cocrystallization of potent pyrrolidine based HIV-1 protease inhibitors To be Published
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6GBW
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![BU of 6gbw by Molmil](/molmil-images/mine/6gbw) | Thrombin in complex with MI2100 ((S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-L-arginyl)pyrrolidine-2-carboxamide) | Descriptor: | (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2018-04-16 | Release date: | 2019-04-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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2ZGA
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![BU of 2zga by Molmil](/molmil-images/mine/2zga) | HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (hexagonal space group) | Descriptor: | (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, Protease | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2008-01-21 | Release date: | 2009-02-03 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors J.Mol.Biol., 410, 2011
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4E2V
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![BU of 4e2v by Molmil](/molmil-images/mine/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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4GCX
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![BU of 4gcx by Molmil](/molmil-images/mine/4gcx) | tRNA-guanine transglycosylase Y106F, C158V, V233G mutant in complex with preQ1 | Descriptor: | 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Schmidt, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2012-07-31 | Release date: | 2012-08-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.42 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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4H7Z
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![BU of 4h7z by Molmil](/molmil-images/mine/4h7z) | tRNA-guanine transglycosylase Y106F, C158V mutant in complex with guanine | Descriptor: | GLYCEROL, GUANINE, Queuine tRNA-ribosyltransferase, ... | Authors: | Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2012-09-21 | Release date: | 2012-10-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.68 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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4H6E
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![BU of 4h6e by Molmil](/molmil-images/mine/4h6e) | tRNA-guanine transglycosylase Y106F, C158V, V233G mutant apo structure | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2012-09-19 | Release date: | 2012-11-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.42 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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4HSH
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![BU of 4hsh by Molmil](/molmil-images/mine/4hsh) | tRNA-guanine transglycosylase Y106F, V233G mutant in complex with queuine | Descriptor: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2012-10-30 | Release date: | 2012-11-28 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.56 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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4HVX
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![BU of 4hvx by Molmil](/molmil-images/mine/4hvx) | tRNA-guanine transglycosylase Y106F, C158V mutant in complex with queuine | Descriptor: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2012-11-07 | Release date: | 2012-12-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.82 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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4HQV
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![BU of 4hqv by Molmil](/molmil-images/mine/4hqv) | tRNA-guanine transglycosylase Y106F, C158V, V233G mutant in complex with queuine | Descriptor: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2012-10-26 | Release date: | 2012-11-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.66 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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6G4L
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![BU of 6g4l by Molmil](/molmil-images/mine/6g4l) | 17beta-hydroxysteroid Dehydrogenase Type 14 Mutant Y253A in Complex With a Non-steroidal Inhibitor | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, DIMETHYL SULFOXIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Badran, M, Klebe, G, Heine, A, Marchais-Oberwinkler, S. | Deposit date: | 2018-03-27 | Release date: | 2019-04-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.444 Å) | Cite: | Mutational and structural studies uncover crucial amino acids determining activity and stability of 17beta-HSD14 J.Steroid Biochem.Mol.Biol., 2019
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3BLL
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![BU of 3bll by Molmil](/molmil-images/mine/3bll) | TGT mutant in complex with Boc-preQ1 | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | Authors: | Tidten, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2007-12-11 | Release date: | 2008-12-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.26 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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6GTU
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![BU of 6gtu by Molmil](/molmil-images/mine/6gtu) | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with fragment J6 | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine, ... | Authors: | Bertoletti, N, Heine, A, Marchais-Oberwinkler, S, Klebe, G. | Deposit date: | 2018-06-19 | Release date: | 2019-07-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | X-ray Crystallographic Fragment screening and Hit Optimization To Be Published
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3BLO
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![BU of 3blo by Molmil](/molmil-images/mine/3blo) | TGT mutant in complex with queuine | Descriptor: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Tidten, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2007-12-11 | Release date: | 2008-12-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.6 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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3BL3
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![BU of 3bl3 by Molmil](/molmil-images/mine/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
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![BU of 3c2y by Molmil](/molmil-images/mine/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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6HNO
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![BU of 6hno by Molmil](/molmil-images/mine/6hno) | 17beta-hydroxysteroid dehydrogenase 14 variant S205 - mutant H93A | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Bertoletti, N, Heine, A, Klebe, G, Marchais-Oberwinkler, S. | Deposit date: | 2018-09-17 | Release date: | 2019-07-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Mutational and structural studies uncover crucial amino acids determining activity and stability of 17 beta-HSD14. J.Steroid Biochem.Mol.Biol., 189, 2019
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6H0M
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![BU of 6h0m by Molmil](/molmil-images/mine/6h0m) | 17beta-hydroxysteroid dehydrogenase type 14 mutant K158A in complex with Nicotinamide Adenine Dinucleotide | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, DIMETHYL SULFOXIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Badran, M, Klebe, G, Heine, A, Marchais-Oberwinkler, S. | Deposit date: | 2018-07-10 | Release date: | 2019-07-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | 17beta-hydroxysteroid dehydrogenase type 14 mutant K158A in complex with Nicotinamide Adenine Dinucleotide To Be Published
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2Q38
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![BU of 2q38 by Molmil](/molmil-images/mine/2q38) | Carbonic Anhydrase II in complex with Saccharin at 1.95 Angstrom | Descriptor: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, BENZOIC ACID, Carbonic anhydrase 2, ... | Authors: | Schulze Wischeler, J, Heine, A, Klebe, G. | Deposit date: | 2007-05-30 | Release date: | 2007-10-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Saccharin Inhibits Carbonic Anhydrases: Possible Explanation for its Unpleasant Metallic Aftertaste. Angew.Chem.Int.Ed.Engl., 46, 2007
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2PDH
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![BU of 2pdh by Molmil](/molmil-images/mine/2pdh) | Human aldose reductase mutant L300P complexed with uracil-type inhibitor at 1.45 A. | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID | Authors: | Steuber, H, Heine, A, Klebe, G. | Deposit date: | 2007-03-31 | Release date: | 2008-04-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features. J.Mol.Biol., 379, 2008
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2Q1B
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![BU of 2q1b by Molmil](/molmil-images/mine/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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3CFE
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![BU of 3cfe by Molmil](/molmil-images/mine/3cfe) | Crystal structure of purple-fluorescent antibody EP2-25C10 | Descriptor: | GLYCEROL, PURPLE-FLUORESCENT ANTIBODY EP2-25C10-IGG2B HEAVY CHAIN, PURPLE-FLUORESCENT ANTIBODY EP2-25C10-KAPPA LIGHT CHAIN, ... | Authors: | Debler, E.W, Heine, A, Wilson, I.A. | Deposit date: | 2008-03-03 | Release date: | 2008-03-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Deeply inverted electron-hole recombination in a luminescent antibody-stilbene complex. Science, 319, 2008
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