Andreas Heine

Drug Design Group, Philipps-Universität Marburg

Affiliated withPhilipps-Universität Marburg

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JoVE Journal Publications

ArticleTotal : 1	Year
Publication title Cited by 18	2021

Other Publications

Article	Year
Flexible adaptations in the structure of the tRNA-modifying enzyme tRNA-guanine transglycosylase and their implications for substrate selectivity, reaction mechanism and structure-based drug... Chembiochem : a European journal of chemical biology\| PubMed ID: 14523925	2003
An old target revisited: two new privileged skeletons and an unexpected binding mode for HIV-protease inhibitors. Angewandte Chemie (International ed. in English)\| PubMed ID: 15822136	2005
Hydroxyethylene sulfones as a new scaffold to address aspartic proteases: design, synthesis, and structural characterization. Journal of medicinal chemistry\| PubMed ID: 16220977	2005
Unexpected novel binding mode of pyrrolidine-based aspartyl protease inhibitors: design, synthesis and crystal structure in complex with HIV protease. ChemMedChem\| PubMed ID: 16892342	2006
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 bi... Journal of molecular biology\| PubMed ID: 17524419	2007
Saccharin inhibits carbonic anhydrases: possible explanation for its unpleasant metallic aftertaste. Angewandte Chemie (International ed. in English)\| PubMed ID: 17705204	2007
Thermodynamic inhibition profile of a cyclopentyl and a cyclohexyl derivative towards thrombin: the same but for different reasons. Angewandte Chemie (International ed. in English)\| PubMed ID: 17902081	2007
Glutamate versus glutamine exchange swaps substrate selectivity in tRNA-guanine transglycosylase: insight into the regulation of substrate selectivity by kinetic and crystallographic studies... Journal of molecular biology\| PubMed ID: 17949745	2007
Structure-guided design of C2-symmetric HIV-1 protease inhibitors based on a pyrrolidine scaffold. Journal of medicinal chemistry\| PubMed ID: 18348517	2008
Structural and kinetic analysis of pyrrolidine-based inhibitors of the drug-resistant Ile84Val mutant of HIV-1 protease. Journal of molecular biology\| PubMed ID: 18692068	2008
Targeting the open-flap conformation of HIV-1 protease with pyrrolidine-based inhibitors. ChemMedChem\| PubMed ID: 18720485	2008
Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors. Bioorganic & medicinal chemistry\| PubMed ID: 18760609	2008
Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGT. Chembiochem : a European journal of chemical biology\| PubMed ID: 19199329	2009
How to replace the residual solvation shell of polar active site residues to achieve nanomolar inhibition of tRNA-guanine transglycosylase. ChemMedChem\| PubMed ID: 19894214	2009
Fragment-based lead discovery: screening and optimizing fragments for thermolysin inhibition. ChemMedChem\| PubMed ID: 20394106	2010
Structure and substrate docking of a hydroxy(phenyl)pyruvate reductase from the higher plant Coleus blumei Benth. Acta crystallographica. Section D, Biological crystallography\| PubMed ID: 20445235	2010
Bidentate Zinc chelators for alpha-carbonic anhydrases that produce a trigonal bipyramidal coordination geometry. ChemMedChem\| PubMed ID: 20629007	2010
Stereo- and regioselective azide/alkyne cycloadditions in carbonic anhydrase II via tethering, monitored by crystallography and mass spectrometry. Chemistry (Weinheim an der Bergstrasse, Germany)\| PubMed ID: 21506176	2011
Two solutions for the same problem: multiple binding modes of pyrrolidine-based HIV-1 protease inhibitors. Journal of molecular biology\| PubMed ID: 21762812	2011
Structural analysis of coniferyl alcohol 9-O-methyltransferase from Linum nodiflorum reveals a novel active-site environment. Acta crystallographica. Section D, Biological crystallography\| PubMed ID: 23633600	2013
Investigation of specificity determinants in bacterial tRNA-guanine transglycosylase reveals queuine, the substrate of its eucaryotic counterpart, as inhibitor. PloS one\| PubMed ID: 23704982	2013
High resolution crystal structure of Clostridium propionicum β-alanyl-CoA:ammonia lyase, a new member of the "hot dog fold" protein superfamily. Proteins\| PubMed ID: 24623648	2014
Chasing protons: how isothermal titration calorimetry, mutagenesis, and pKa calculations trace the locus of charge in ligand binding to a tRNA-binding enzyme. Journal of medicinal chemistry\| PubMed ID: 24955548	2014
Beyond affinity: enthalpy-entropy factorization unravels complexity of a flat structure-activity relationship for inhibition of a tRNA-modifying enzyme. Journal of medicinal chemistry\| PubMed ID: 24960372	2014
Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors. Angewandte Chemie (International ed. in English)\| PubMed ID: 25630461	2015
Six Biophysical Screening Methods Miss a Large Proportion of Crystallographically Discovered Fragment Hits: A Case Study. ACS chemical biology\| PubMed ID: 27028906	2016
Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library. Acta crystallographica. Section F, Structural biology communications\| PubMed ID: 27139825	2016
High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure (London, England : 1993)\| PubMed ID: 27452405	2016
Occupying a flat subpocket in a tRNA-modifying enzyme with ordered or disordered side chains: Favorable or unfavorable for binding? Bioorganic & medicinal chemistry\| PubMed ID: 27501913	2016
A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring. Angewandte Chemie (International ed. in English)\| PubMed ID: 28097765	2017
Price for Opening the Transient Specificity Pocket in Human Aldose Reductase upon Ligand Binding: Structural, Thermodynamic, Kinetic, and Computational Analysis. ACS chemical biology\| PubMed ID: 28287700	2017
Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin. Angewandte Chemie (International ed. in English)\| PubMed ID: 28371253	2017
Soaking suggests "alternative facts": Only co-crystallization discloses major ligand-induced interface rearrangements of a homodimeric tRNA-binding protein indicating a novel mode-of-inhibit... PloS one\| PubMed ID: 28419165	2017
Homodimer Architecture of QTRT2, the Noncatalytic Subunit of the Eukaryotic tRNA-Guanine Transglycosylase. Biochemistry\| PubMed ID: 29862811	2018
Paradoxically, Most Flexible Ligand Binds Most Entropy-Favored: Intriguing Impact of Ligand Flexibility and Solvation on Drug-Kinase Binding. Journal of medicinal chemistry\| PubMed ID: 29909615	2018
Swapping Interface Contacts in the Homodimeric tRNA-Guanine Transglycosylase: An Option for Functional Regulation. Angewandte Chemie (International ed. in English)\| PubMed ID: 29927035	2018
Sugar Acetonides are a Superior Motif for Addressing the Large, Solvent-Exposed Ribose-33 Pocket of tRNA-Guanine Transglycosylase. Chemistry (Weinheim an der Bergstrasse, Germany)\| PubMed ID: 29939431	2018
On the Implication of Water on Fragment-to-Ligand Growth in Kinase Binding Thermodynamics. ChemMedChem\| PubMed ID: 30058283	2018
Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nature communications\| PubMed ID: 30177695	2018
Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. Journal of medicinal chemistry\| PubMed ID: 31633354	2019
Surprising Non-Additivity of Methyl Groups in Drug-Kinase Interaction. ACS chemical biology\| PubMed ID: 31638770	2019
Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. ACS chemical biology\| PubMed ID: 32027480	2020
The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules\| PubMed ID: 32230853	2020
A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II. Biomolecules\| PubMed ID: 32235320	2020
F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure (London, England : 1993)\| PubMed ID: 32413289	2020
Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK Shifts Mislead Popular Bioisosterism Concepts. Angewandte Chemie (International ed. in English)\| PubMed ID: 33021032	2021
Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. ChemMedChem\| PubMed ID: 33029876	2021
The Importance of Charge in Perturbing the Aromatic Glue Stabilizing the Protein-Protein Interface of Homodimeric tRNA-Guanine Transglycosylase. ACS chemical biology\| PubMed ID: 33166460	2020
How a Fragment Draws Attention to Selectivity Discriminating Features between the Related Proteases Trypsin and Thrombin. Journal of medicinal chemistry\| PubMed ID: 33471524	2021