Andreas Heine Drug Design Group, Institute of Pharmaceutical Chemistry Philipps-Universität Marburg Biography Publications Institution JoVE Articles Andreas Heine has not added a biography. If you are Andreas Heine and would like to personalize this page please email our Author Liaison for assistance. Publications How a Fragment Draws Attention to Selectivity Discriminating Features Between the Related Proteases Trypsin and Thrombin Journal of Medicinal Chemistry. Feb, 2021 | Pubmed ID: 33471524 Two Methods, One Goal: Structural Differences Between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses ChemMedChem. Jan, 2021 | Pubmed ID: 33029876 Fragment Binding to Kinase Hinge: If Charge Distribution and Local PK Shifts Mislead Popular Bioisosterism Concepts Angewandte Chemie (International Ed. in English). 01, 2021 | Pubmed ID: 33021032 The Importance of Charge in Perturbing the Aromatic Glue Stabilizing the Protein-Protein Interface of Homodimeric TRNA-Guanine Transglycosylase ACS Chemical Biology. 11, 2020 | Pubmed ID: 33166460 F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening Structure (London, England : 1993). 06, 2020 | Pubmed ID: 32413289 A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library Against Human Carbonic Anhydrase II Biomolecules. 03, 2020 | Pubmed ID: 32235320 The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II Biomolecules. 03, 2020 | Pubmed ID: 32230853 Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors ACS Chemical Biology. 03, 2020 | Pubmed ID: 32027480 Surprising Non-Additivity of Methyl Groups in Drug-Kinase Interaction ACS Chemical Biology. 12, 2019 | Pubmed ID: 31638770 Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding Journal of Medicinal Chemistry. 11, 2019 | Pubmed ID: 31633354 Intriguing Role of Water in Protein-ligand Binding Studied by Neutron Crystallography on Trypsin Complexes Nature Communications. 09, 2018 | Pubmed ID: 30177695 On the Implication of Water on Fragment-to-Ligand Growth in Kinase Binding Thermodynamics ChemMedChem. 09, 2018 | Pubmed ID: 30058283 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). Jul, 2018 | Pubmed ID: 29939431 Swapping Interface Contacts in the Homodimeric TRNA-Guanine Transglycosylase: An Option for Functional Regulation Angewandte Chemie (International Ed. in English). 08, 2018 | Pubmed ID: 29927035 Paradoxically, Most Flexible Ligand Binds Most Entropy-Favored: Intriguing Impact of Ligand Flexibility and Solvation on Drug-Kinase Binding Journal of Medicinal Chemistry. Jul, 2018 | Pubmed ID: 29909615 Homodimer Architecture of QTRT2, the Noncatalytic Subunit of the Eukaryotic TRNA-Guanine Transglycosylase Biochemistry. 07, 2018 | Pubmed ID: 29862811 Soaking Suggests "alternative Facts": Only Co-crystallization Discloses Major Ligand-induced Interface Rearrangements of a Homodimeric TRNA-binding Protein Indicating a Novel Mode-of-inhibition PloS One. 2017 | Pubmed ID: 28419165 Charges Shift Protonation: Neutron Diffraction Reveals That Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin Angewandte Chemie (International Ed. in English). 04, 2017 | Pubmed ID: 28371253 Price for Opening the Transient Specificity Pocket in Human Aldose Reductase Upon Ligand Binding: Structural, Thermodynamic, Kinetic, and Computational Analysis ACS Chemical Biology. 05, 2017 | Pubmed ID: 28287700 A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring Angewandte Chemie (International Ed. in English). 02, 2017 | Pubmed ID: 28097765 Occupying a Flat Subpocket in a TRNA-modifying Enzyme with Ordered or Disordered Side Chains: Favorable or Unfavorable for Binding? Bioorganic & Medicinal Chemistry. 10, 2016 | Pubmed ID: 27501913 High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits Structure (London, England : 1993). 08, 2016 | Pubmed ID: 27452405 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. 05, 2016 | Pubmed ID: 27139825 Six Biophysical Screening Methods Miss a Large Proportion of Crystallographically Discovered Fragment Hits: A Case Study ACS Chemical Biology. 06, 2016 | Pubmed ID: 27028906 Tracing Binding Modes in Hit-to-lead Optimization: Chameleon-like Poses of Aspartic Protease Inhibitors Angewandte Chemie (International Ed. in English). Feb, 2015 | Pubmed ID: 25630461 Beyond Affinity: Enthalpy-entropy Factorization Unravels Complexity of a Flat Structure-activity Relationship for Inhibition of a TRNA-modifying Enzyme Journal of Medicinal Chemistry. Jul, 2014 | Pubmed ID: 24960372 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. Jul, 2014 | Pubmed ID: 24955548 High Resolution Crystal Structure of Clostridium Propionicum β-alanyl-CoA:ammonia Lyase, a New Member of the "hot Dog Fold" Protein Superfamily Proteins. Sep, 2014 | Pubmed ID: 24623648 Investigation of Specificity Determinants in Bacterial TRNA-guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, As Inhibitor PloS One. 2013 | Pubmed ID: 23704982 Structural Analysis of Coniferyl Alcohol 9-O-methyltransferase from Linum Nodiflorum Reveals a Novel Active-site Environment Acta Crystallographica. Section D, Biological Crystallography. May, 2013 | Pubmed ID: 23633600 Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-based HIV-1 Protease Inhibitors Journal of Molecular Biology. Jul, 2011 | Pubmed ID: 21762812 Stereo- and Regioselective Azide/alkyne Cycloadditions in Carbonic Anhydrase II Via Tethering, Monitored by Crystallography and Mass Spectrometry Chemistry (Weinheim an Der Bergstrasse, Germany). May, 2011 | Pubmed ID: 21506176 Bidentate Zinc Chelators for Alpha-carbonic Anhydrases That Produce a Trigonal Bipyramidal Coordination Geometry ChemMedChem. Sep, 2010 | Pubmed ID: 20629007 Structure and Substrate Docking of a Hydroxy(phenyl)pyruvate Reductase from the Higher Plant Coleus Blumei Benth Acta Crystallographica. Section D, Biological Crystallography. May, 2010 | Pubmed ID: 20445235 Fragment-based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition ChemMedChem. Jun, 2010 | Pubmed ID: 20394106 How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of TRNA-guanine Transglycosylase ChemMedChem. Dec, 2009 | Pubmed ID: 19894214 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. Mar, 2009 | Pubmed ID: 19199329 Achiral Oligoamines As Versatile Tool for the Development of Aspartic Protease Inhibitors Bioorganic & Medicinal Chemistry. Sep, 2008 | Pubmed ID: 18760609 Targeting the Open-flap Conformation of HIV-1 Protease with Pyrrolidine-based Inhibitors ChemMedChem. Sep, 2008 | Pubmed ID: 18720485 Structural and Kinetic Analysis of Pyrrolidine-based Inhibitors of the Drug-resistant Ile84Val Mutant of HIV-1 Protease Journal of Molecular Biology. Nov, 2008 | Pubmed ID: 18692068 Structure-guided Design of C2-symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold Journal of Medicinal Chemistry. Apr, 2008 | Pubmed ID: 18348517 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. Nov, 2007 | Pubmed ID: 17949745 Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative Towards Thrombin: the Same but for Different Reasons Angewandte Chemie (International Ed. in English). 2007 | Pubmed ID: 17902081 Saccharin Inhibits Carbonic Anhydrases: Possible Explanation for Its Unpleasant Metallic Aftertaste Angewandte Chemie (International Ed. in English). 2007 | Pubmed ID: 17705204 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 Binding Journal of Molecular Biology. Jul, 2007 | Pubmed ID: 17524419 Unexpected Novel Binding Mode of Pyrrolidine-based Aspartyl Protease Inhibitors: Design, Synthesis and Crystal Structure in Complex with HIV Protease ChemMedChem. Jan, 2006 | Pubmed ID: 16892342 Hydroxyethylene Sulfones As a New Scaffold to Address Aspartic Proteases: Design, Synthesis, and Structural Characterization Journal of Medicinal Chemistry. Oct, 2005 | Pubmed ID: 16220977 An Old Target Revisited: Two New Privileged Skeletons and an Unexpected Binding Mode for HIV-protease Inhibitors Angewandte Chemie (International Ed. in English). May, 2005 | Pubmed ID: 15822136 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 Design Chembiochem : a European Journal of Chemical Biology. Oct, 2003 | Pubmed ID: 14523925 Helmholtz-Zentrum Berlin'de Kristalografik Parça Taraması için İş Akışı ve Araçlar Jan Wollenhaupt1, Tatjana Barthel1,2, Gustavo M. A. Lima3, Alexander Metz4, Dirk Wallacher5, Elmir Jagudin3, Franziska U. Huschmann1,4, Thomas Hauß1, Christian G. Feiler1, Martin Gerlach1, Michael Hellmig1, Ronald Förster1, Michael Steffien1, Andreas Heine4, Gerhard Klebe4, Uwe Mueller1, Manfred S. Weiss1 1Macromolecular Crystallography, Helmholtz-Zentrum Berlin, 2Structural Biochemistry Group, Institute for Chemistry and Biochemistry, Freie Universität Berlin, 3BioMAX, MAX IV Laboratory, 4Drug Design Group, Institute of Pharmaceutical Chemistry, Philipps-Universität Marburg, 5Department Sample Environment, Helmholtz-Zentrum Berlin JoVE 62208 Biochemistry
Helmholtz-Zentrum Berlin'de Kristalografik Parça Taraması için İş Akışı ve Araçlar Jan Wollenhaupt1, Tatjana Barthel1,2, Gustavo M. A. Lima3, Alexander Metz4, Dirk Wallacher5, Elmir Jagudin3, Franziska U. Huschmann1,4, Thomas Hauß1, Christian G. Feiler1, Martin Gerlach1, Michael Hellmig1, Ronald Förster1, Michael Steffien1, Andreas Heine4, Gerhard Klebe4, Uwe Mueller1, Manfred S. Weiss1 1Macromolecular Crystallography, Helmholtz-Zentrum Berlin, 2Structural Biochemistry Group, Institute for Chemistry and Biochemistry, Freie Universität Berlin, 3BioMAX, MAX IV Laboratory, 4Drug Design Group, Institute of Pharmaceutical Chemistry, Philipps-Universität Marburg, 5Department Sample Environment, Helmholtz-Zentrum Berlin JoVE 62208 Biochemistry
