Andreas Heine

发表

Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.

Gerhard Klebe, Michael Smolinski, G. Klebe, 2010, Journal of molecular biology.

Structural and thermodynamic study on aldose reductase: nitro-substituted inhibitors with strong enthalpic binding contribution.

Gerhard Klebe, G. Klebe, A. Heine, 2007, Journal of molecular biology.

Dissecting the hydrophobic effect on the molecular level: the role of water, enthalpy, and entropy in ligand binding to thermolysin.

Gerhard Klebe, Adam Biela, Michael Betz, 2013, Angewandte Chemie.

High-resolution crystal structure of aldose reductase complexed with the novel sulfonyl-pyridazinone inhibitor exhibiting an alternative active site anchoring group.

Gerhard Klebe, Matthias Zentgraf, Alberto Podjarny, 2006, Journal of molecular biology.

Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.

Gerhard Klebe, Michael Betz, Andreas Heine, 2015 .

Evidence for a novel binding site conformer of aldose reductase in ligand-bound state.

Gerhard Klebe, Matthias Zentgraf, G. Klebe, 2007, Journal of molecular biology.

Structure-based mutagenesis approaches toward expanding the substrate specificity of D-2-deoxyribose-5-phosphate aldolase.

Chi-Huey Wong, Ian A Wilson, I. Wilson, 2003, Bioorganic & medicinal chemistry.

Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.

Gerhard Klebe, Alberto Podjarny, G. Klebe, 2008, Journal of molecular biology.

A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.

Gerhard Klebe, Tobias Craan, Lars Neumann, 2011, Journal of medicinal chemistry.

Thermodynamic inhibition profile of a cyclopentyl and a cyclohexyl derivative towards thrombin: the same but for different reasons.

Gerhard Klebe, Christoph A Sotriffer, Christof Gerlach, 2007, Angewandte Chemie.

How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA‐Guanine Transglycosylase

Gerhard Klebe, Tina Ritschel, Gerd Neudert, 2009, ChemMedChem.

Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.

Gerhard Klebe, Manfred S Weiss, Xiaojie Wang, 2016, Acta crystallographica. Section F, Structural biology communications.

Crystal Structure Analysis and in Silico pKa Calculations Suggest Strong pKa Shifts of Ligands as Driving Force for High‐Affinity Binding to TGT

Gerhard Klebe, Tina Ritschel, François Diederich, 2009, Chembiochem : a European journal of chemical biology.

Structure-guided design of C2-symmetric HIV-1 protease inhibitors based on a pyrrolidine scaffold.

Gerhard Klebe, Wibke E Diederich, Jark Böttcher, 2008, Journal of medicinal chemistry.

Fragment Binding Can Be Either More Enthalpy-Driven or Entropy-Driven: Crystal Structures and Residual Hydration Patterns Suggest Why.

Gerhard Klebe, Michael Betz, G. Klebe, 2015, Journal of medicinal chemistry.

Chasing protons: how isothermal titration calorimetry, mutagenesis, and pKa calculations trace the locus of charge in ligand binding to a tRNA-binding enzyme.

Gerhard Klebe, François Diederich, Paul Czodrowski, 2014, Journal of medicinal chemistry.

Structural and kinetic analysis of pyrrolidine-based inhibitors of the drug-resistant Ile84Val mutant of HIV-1 protease.

Gerhard Klebe, Wibke E Diederich, Jark Böttcher, 2008, Journal of molecular biology.

Water Makes the Difference: Rearrangement of Water Solvation Layer Triggers Non‐additivity of Functional Group Contributions in Protein–Ligand Binding

Gerhard Klebe, Adam Biela, Michael Betz, 2012, ChemMedChem.

Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.

Gerhard Klebe, Stefan G Krimmer, Michael Betz, 2016, Journal of medicinal chemistry.

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

Gerhard Klebe, Klaus Reuter, Ruth Brenk, 2003, Chembiochem : a European journal of chemical biology.

Fragment‐Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition

Gerhard Klebe, Katrin Silber, Hans-Dieter Gerber, 2010, ChemMedChem.

Human Aldose Reductase complexed with novel Sulfonyl-pyridazinone Inhibitor

Gerhard Klebe, Matthias Zentgraf, Alberto Podjarny, 2006 .

Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect.

Gerhard Klebe, Adam Biela, G. Klebe, 2012, Journal of medicinal chemistry.

Understanding Binding Selectivity toward Trypsin and Factor Xa: the Role of Aromatic Interactions

Gerhard Klebe, Ulrich Koert, G. Klebe, 2007, ChemMedChem.

One Question, Multiple Answers: Biochemical and Biophysical Screening Methods Retrieve Deviating Fragment Hit Lists

Timo Krotzky, Gerhard Klebe, Nedyalka Radeva, 2015, ChemMedChem.

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

Gerhard Klebe, Michael Betz, G. Klebe, 2014, ChemMedChem.

Human Aldose Reductase complexed with inhibitor zopolrestat after three days soaking (3days_soaked_3)

Gerhard Klebe, Andreas Heine, Holger Steuber, 2006 .

An old target revisited: two new privileged skeletons and an unexpected binding mode for HIV-protease inhibitors.

Gerhard Klebe, Nils Griebenow, Jark Böttcher, 2005, Angewandte Chemie.

Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors.

Gerhard Klebe, Wibke E Diederich, G. Klebe, 2015, Angewandte Chemie.

Structural origins of efficient proton abstraction from carbon by a catalytic antibody.

Donald Hilvert, Ian A Wilson, I. Wilson, 2005, Proceedings of the National Academy of Sciences of the United States of America.

Observation of Covalent Intermediates in an Enzyme Mechanism at Atomic Resolution

Chi-Huey Wong, A. Heine, J. Luz, 2001, Science.