List of works - Esther Kellenberger

A simple and fuzzy method to align and compare druggable ligand-binding sites

scientific article published in June 2008

Allosteric model of maraviroc binding to CC chemokine receptor 5 (CCR5).

scientific article

Allosteric regulation by non peptidic, low molecular weight compounds of CCR5 coupling to g-proteins and interaction with Gp120 - consequences on inhibition of R5 HIV-1 infection

scientific article published on 11 May 2010

Binding mode information improves fragment docking

scientific article published on 22 March 2019

CCR5 adopts three homodimeric conformations that control cell surface delivery.

scientific article

Comparative evaluation of eight docking tools for docking and virtual screening accuracy

scientific article published in November 2004

Comparing atom-based with residue-based descriptors in predicting binding site similarity: do backbone atoms matter?

scientific article published on 15 September 2016

Discovery of Potent Inhibitors of Schistosoma mansoni NAD⁺ Catabolizing Enzyme

scientific article published on April 2015

Do Fragments and Crystallization Additives Bind Similarly to Drug-like Ligands?

scientific article published on 17 April 2017

Dynamics and Metal Exchange Properties of C4C4 RING Domains from CNOT4 and the p44 Subunit of TFIIH

article

Efficient Inhibition of SmNACE by Coordination Complexes Is Abolished by S. mansoni Sequestration of Metal

scientific article published on 8 May 2017

Exploration of the orthosteric/allosteric interface in human M1 muscarinic receptors by bitopic fluorescent ligands

scientific article published on 19 April 2013

Flavonoids as inhibitors of human CD38 ⬇️

scientific article published on May 14, 2011

Fluorescent derivatives of AC-42 to probe bitopic orthosteric/allosteric binding mechanisms on muscarinic M1 receptors

scientific article published on 27 February 2012

Identification by high-throughput screening of inhibitors of Schistosoma mansoni NAD(+) catabolizing enzyme

scientific article

Identification of nonpeptide CCR5 receptor agonists by structure-based virtual screening

scientific article

Inhibition of the NAD salvage pathway in schistosomes impairs metabolism, reproduction, and parasite survival

scientific article published on 27 May 2020

Insights into the mechanism of bovine CD38/NAD+glycohydrolase from the X-ray structures of its Michaelis complex and covalently-trapped intermediates

scientific article (publication date: 2012)

Is it time for artificial intelligence to predict the function of natural products based on 2D-structure

scientific article published on 06 June 2019

Local Interaction Density (LID), a Fast and Efficient Tool to Prioritize Docking Poses

scientific article published on 18 July 2019

Modeling the allosteric modulation of CCR5 function by Maraviroc

scientific article

Multi-target Fragments Display Versatile Binding Modes

scientific article

Probing the catalytic mechanism of bovine CD38/NAD+ glycohydrolase by site directed mutagenesis of key active site residues

scientific article published on 8 April 2014

Production of calcium-mobilizing metabolites by a novel member of the ADP-ribosyl cyclase family expressed in Schistosoma mansoni

scientific article published in August 2005

Ranking targets in structure-based virtual screening of three-dimensional protein libraries: methods and problems

scientific article

Recovering the true targets of specific ligands by virtual screening of the protein data bank

scientific article

Redesign of Schistosoma mansoni NAD+ catabolizing enzyme: active site H103W mutation restores ADP-ribosyl cyclase activity

scientific article published on October 2006

Schistosoma mansoni NAD(+) catabolizing enzyme: identification of key residues in catalysis

scientific article published on 12 September 2013

Similar interactions of natural products with biosynthetic enzymes and therapeutic targets could explain why nature produces such a large proportion of existing drugs

scientific article published on 22 July 2011

Similarity between Flavonoid Biosynthetic Enzymes and Flavonoid Protein Targets Captured by Three-Dimensional Computing Approach

scientific article published on 26 February 2015

Small neutralizing molecules to inhibit actions of the chemokine CXCL12.

scientific article

Solution structure of the C-terminal domain of TFIIH P44 subunit reveals a novel type of C4C4 ring domain involved in protein-protein interactions

scientific article published on 24 March 2005

Structural Insights on Fragment Binding Mode Conservation

scientific article published on 03 July 2018

Structural Searching of Biosynthetic Enzymes to Predict Protein Targets of Natural Products

scientific article published on 3 November 2017

Structural insights into the molecular basis of the ligand promiscuity

scientific article published on 5 September 2012

Structure of the His44 --> Ala single point mutant of the distal finger motif of HIV-1 nucleocapsid protein: a combined NMR, molecular dynamics simulation, and fluorescence study

scientific article

Unsupervised Classification of G-Protein Coupled Receptors and Their Conformational States Using IChem Intramolecular Interaction Patterns

scientific article published on 29 August 2019

sc-PDB: a 3D-database of ligandable binding sites--10 years on

scientific article

sc-PDB: a database for identifying variations and multiplicity of 'druggable' binding sites in proteins

scientific article

sc-PDB: an annotated database of druggable binding sites from the Protein Data Bank

scientific article

List of works by Esther Kellenberger

A simple and fuzzy method to align and compare druggable ligand-binding sites

Allosteric model of maraviroc binding to CC chemokine receptor 5 (CCR5).

Allosteric regulation by non peptidic, low molecular weight compounds of CCR5 coupling to g-proteins and interaction with Gp120 - consequences on inhibition of R5 HIV-1 infection

Binding mode information improves fragment docking

CCR5 adopts three homodimeric conformations that control cell surface delivery.

Comparative evaluation of eight docking tools for docking and virtual screening accuracy

Comparing atom-based with residue-based descriptors in predicting binding site similarity: do backbone atoms matter?

Discovery of Potent Inhibitors of Schistosoma mansoni NAD⁺ Catabolizing Enzyme

Do Fragments and Crystallization Additives Bind Similarly to Drug-like Ligands?

Dynamics and Metal Exchange Properties of C4C4 RING Domains from CNOT4 and the p44 Subunit of TFIIH

Efficient Inhibition of SmNACE by Coordination Complexes Is Abolished by S. mansoni Sequestration of Metal

Exploration of the orthosteric/allosteric interface in human M1 muscarinic receptors by bitopic fluorescent ligands

Flavonoids as inhibitors of human CD38 ⬇️

Fluorescent derivatives of AC-42 to probe bitopic orthosteric/allosteric binding mechanisms on muscarinic M1 receptors

Identification by high-throughput screening of inhibitors of Schistosoma mansoni NAD(+) catabolizing enzyme

Identification of nonpeptide CCR5 receptor agonists by structure-based virtual screening

Inhibition of the NAD salvage pathway in schistosomes impairs metabolism, reproduction, and parasite survival

Insights into the mechanism of bovine CD38/NAD+glycohydrolase from the X-ray structures of its Michaelis complex and covalently-trapped intermediates

Is it time for artificial intelligence to predict the function of natural products based on 2D-structure

Local Interaction Density (LID), a Fast and Efficient Tool to Prioritize Docking Poses

Modeling the allosteric modulation of CCR5 function by Maraviroc

Multi-target Fragments Display Versatile Binding Modes

Probing the catalytic mechanism of bovine CD38/NAD+ glycohydrolase by site directed mutagenesis of key active site residues

Production of calcium-mobilizing metabolites by a novel member of the ADP-ribosyl cyclase family expressed in Schistosoma mansoni

Ranking targets in structure-based virtual screening of three-dimensional protein libraries: methods and problems

Recovering the true targets of specific ligands by virtual screening of the protein data bank

Redesign of Schistosoma mansoni NAD+ catabolizing enzyme: active site H103W mutation restores ADP-ribosyl cyclase activity

Schistosoma mansoni NAD(+) catabolizing enzyme: identification of key residues in catalysis

Similar interactions of natural products with biosynthetic enzymes and therapeutic targets could explain why nature produces such a large proportion of existing drugs

Similarity between Flavonoid Biosynthetic Enzymes and Flavonoid Protein Targets Captured by Three-Dimensional Computing Approach

Small neutralizing molecules to inhibit actions of the chemokine CXCL12.

Solution structure of the C-terminal domain of TFIIH P44 subunit reveals a novel type of C4C4 ring domain involved in protein-protein interactions

Structural Insights on Fragment Binding Mode Conservation

Structural Searching of Biosynthetic Enzymes to Predict Protein Targets of Natural Products

Structural insights into the molecular basis of the ligand promiscuity

Structure of the His44 --> Ala single point mutant of the distal finger motif of HIV-1 nucleocapsid protein: a combined NMR, molecular dynamics simulation, and fluorescence study

Unsupervised Classification of G-Protein Coupled Receptors and Their Conformational States Using IChem Intramolecular Interaction Patterns

sc-PDB: a 3D-database of ligandable binding sites--10 years on

sc-PDB: a database for identifying variations and multiplicity of 'druggable' binding sites in proteins

sc-PDB: an annotated database of druggable binding sites from the Protein Data Bank