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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6FMN
 | | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((2R,3S,4R,5R)-3,4-dihydroxy-5-methoxytetrahydrofuran-2-yl)methyl)amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-azanyl-2-[[(2~{R},3~{S},4~{R},5~{R})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Nguyen, A, Heine, A, Klebe, G. | | Deposit date: | 2018-02-01 | | Release date: | 2019-03-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Sugar Acetonides are a Superior Motif for Addressing the Large, Solvent-Exposed Ribose-33 Pocket of tRNA-Guanine Transglycosylase.
Chemistry, 24, 2018
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6GDC
 | | Human Carbonic Anhydrase II in complex with Benzenesulfonamide | | Descriptor: | Carbonic anhydrase 2, MERCURIBENZOIC ACID, MERCURY (II) ION, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-04-23 | | Release date: | 2019-05-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.079 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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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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6GM9
 | | Human Carbonic Anhydrase II in complex with 4-Methylbenzenesulfonamide | | Descriptor: | 4-methylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-05-24 | | Release date: | 2019-06-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.089 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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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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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: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
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6H7C
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6GTB
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with FB211 | | Descriptor: | 1,2-ETHANEDIOL, 17-beta-hydroxysteroid dehydrogenase 14, 3-[6-(3-hydroxyphenyl)pyridin-2-yl]benzoic acid, ... | | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2018-06-18 | | Release date: | 2019-09-11 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.619 Å) | | Cite: | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
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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: | 2024-11-20 | | 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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1XL2
 | | HIV-1 Protease in complex with pyrrolidinmethanamine | | Descriptor: | CHLORIDE ION, GLYCEROL, N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUTYL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]ACETAMIDE, ... | | Authors: | Boettcher, J, Specker, E, Heine, A, Klebe, G. | | Deposit date: | 2004-09-30 | | Release date: | 2005-06-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | An Old Target Revisited: Two New Privileged Skeletons and an Unexpected Binding Mode For HIV-Protease Inhibitors
Angew.Chem.Int.Ed.Engl., 44, 2005
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1XL5
 | | HIV-1 Protease in complex with amidhyroxysulfone | | Descriptor: | CHLORIDE ION, N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6-METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE, PROTEASE RETROPEPSIN | | Authors: | Boettcher, J, Specker, E, Heine, A, Klebe, G. | | Deposit date: | 2004-09-30 | | Release date: | 2005-06-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | An Old Target Revisited: Two New Privileged Skeletons and an Unexpected Binding Mode For HIV-Protease Inhibitors
Angew.Chem.Int.Ed.Engl., 44, 2005
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4KWO
 | | tRNA guanine transglycosylase (TGT) in complex with Furanoside-Based lin-Benzoguanine 3 | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | | Deposit date: | 2013-05-24 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.32 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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4KUP
 | | Endothiapepsin in complex with 20mM acylhydrazone inhibitor | | Descriptor: | (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Radeva, N, Heine, A, Klebe, G. | | Deposit date: | 2013-05-22 | | Release date: | 2014-04-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.311 Å) | | Cite: | Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4L56
 | | tRNA guanine transglycosylase H333D mutant apo structure | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Nguyen, T.X.P, Heine, A, Klebe, G. | | Deposit date: | 2013-06-10 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 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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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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4LBT
 | | Endothiapepsin in complex with 100mM acylhydrazone inhibitor | | Descriptor: | (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Radeva, N, Heine, A, Winquist, J, Klebe, G. | | Deposit date: | 2013-06-21 | | Release date: | 2014-04-02 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.251 Å) | | Cite: | Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4KTY
 | | Fibrin-stabilizing factor with a bound ligand | | Descriptor: | CALCIUM ION, Coagulation factor XIII A chain, GLYCEROL, ... | | Authors: | Stieler, M, Heine, A, Klebe, G. | | Deposit date: | 2013-05-21 | | Release date: | 2013-12-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure of Active Coagulation Factor XIII Triggered by Calcium Binding: Basis for the Design of Next-Generation Anticoagulants.
Angew.Chem.Int.Ed.Engl., 52, 2013
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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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4LHH
 | | Endothiapepsin in complex with 2mM acylhydrazone inhibitor | | Descriptor: | (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Radeva, N, Heine, A, Klebe, G. | | Deposit date: | 2013-07-01 | | Release date: | 2014-04-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4L6B
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3DT0
 | | Understanding Thrombin Inhibition | | Descriptor: | Hirudin variant-1, N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-07-14 | | Release date: | 2009-06-23 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Understanding Thrombin Inhibition
To be Published
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3DUX
 | | Understanding Thrombin Inhibition | | Descriptor: | 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-07-18 | | Release date: | 2009-06-23 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
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3OXT
 | | Human cAMP-dependent protein kinase in complex with an inhibitor | | Descriptor: | (2S)-2-amino-N'-[(1E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-phenylethanehydrazide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-09-22 | | Release date: | 2011-09-28 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Fragment based drug design on PKA
To be Published
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3DHK
 | | Bisphenylic Thrombin Inhibitors | | Descriptor: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-06-18 | | Release date: | 2009-05-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
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