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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6YNA
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77, soaked) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-13 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YQK
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative (soaked) | | Descriptor: | 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-17 | | Release date: | 2020-10-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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4N66
 | | Thermolysin in complex with UBTLN37 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2013-10-11 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.44 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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4N4E
 | | Thermolysin in complex with UBTLN58 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2013-10-08 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.13 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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4MTW
 | | Thermolysin in complex with UBTLN36 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2013-09-20 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.32 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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4MWP
 | | Thermolysin in complex with UBTLN46 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2013-09-25 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.23 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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4OI5
 | | Glycerol-free structure of thermolysin in complex with ubtln58 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-((3,3-dimethylbutyl)amino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2014-01-18 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.3 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, 9, 2014
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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: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
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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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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: | 2023-09-20 | | 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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5MNH
 | | Cationic trypsin in complex with benzamidine (deuterated sample at 295 K) | | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiebel, J, Heine, A, Klebe, G. | | Deposit date: | 2016-12-13 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
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5MNO
 | | Cationic trypsin in complex with N-amidinopiperidine (deuterated sample at 295 K) | | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | | Authors: | Schiebel, J, Heine, A, Klebe, G. | | Deposit date: | 2016-12-13 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.96 Å) | | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
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5MNY
 | | Neutron structure of cationic trypsin in complex with aniline | | Descriptor: | CALCIUM ION, Cationic trypsin, phenylazanium | | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-13 | | Release date: | 2017-05-24 | | Last modified: | 2024-10-16 | | Method: | NEUTRON DIFFRACTION (1.43 Å) | | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5MO1
 | | Neutron structure of cationic trypsin in complex with benzylamine | | Descriptor: | (phenylmethyl)azanium, CALCIUM ION, Cationic trypsin | | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-13 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | NEUTRON DIFFRACTION (1.491 Å) | | Cite: | Neutron structure of cationic trypsin in complex with benzylamine
to be published
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5MOQ
 | | Joint X-ray/neutron structure of cationic trypsin in complex with benzamidine | | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-14 | | Release date: | 2018-02-28 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (0.93 Å), X-RAY DIFFRACTION | | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
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5M78
 | | Human Carbonic Anhydrase II in complex with fragment-like inhibitor. | | Descriptor: | 2-HYDROXYBENZOIC ACID, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2016-10-27 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.077 Å) | | Cite: | A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
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5MNB
 | | Cationic trypsin in complex with 2-aminopyridine (deuterated sample at 295 K) | | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiebel, J, Heine, A, Klebe, G. | | Deposit date: | 2016-12-13 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.939 Å) | | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5MOP
 | | Joint X-ray/neutron structure of cationic trypsin in its apo form | | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION | | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-14 | | Release date: | 2018-01-17 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (0.99 Å), X-RAY DIFFRACTION | | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
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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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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: | 2023-09-20 | | 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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5MNF
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5MNL
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