Kellenberger, E. | Chemogenomics Structural Group

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

The sc-PDB database (available at http://bioinfo-pharma.

Desaphy, J.

• Jan 28, 2015 • 1 min read

Targeting the cis-dimerization of LINGO-1 with low MW compounds affects its downstream signalling

Background and Purpose The transmembrane protein LINGO-1 is a negative regulator in the nervous system mainly affecting axonal regeneration, neuronal survival, oligodendrocyte …

Cobret, L.

• Jan 1, 2015 • 1 min read

Active Site

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

Bovine CD38/NAD+ glycohydrolase catalyzes the hydrolysis of NAD+ to nicotinamide and ADP-ribose and the formation of cyclic ADP-ribose via a stepwise reaction mechanism.

Kuhn, I.

• Jul 1, 2014 • 1 min read

CD38

Schistosoma mansoni NAD+ catabolizing enzyme: Identification of key residues in catalysis

Schistosoma mansoni NAD+ catabolizing enzyme (SmNACE), a distant homolog of mammalian CD38, shows significant structural and functional analogy to the members of the …

Kuhn, I.

• Dec 1, 2013 • 1 min read

Exploration of the Orthosteric/Allosteric Interface in Human M1 Muscarinic Receptors by Bitopic Fluorescent Ligands

Bitopic binding properties apply to a variety of muscarinic compounds that span and simultaneously bind to both the orthosteric and allosteric receptor sites.

Daval, S. B.

• Jul 1, 2013 • 1 min read

Modeling the allosteric modulation of CCR5 function by Maraviroc

Maraviroc is a non-peptidic, low molecular weight CC chemokine receptor 5 (CCR5) ligand that has recently been marketed for the treatment of HIV infected individuals.

Lagane, B.

• Jun 1, 2013 • 1 min read

Selective Fluorescent Nonpeptidic Antagonists For Vasopressin V2 GPCR: Application To Ligand Screening and Oligomerization Assays.

A series of fluorescent benzazepine ligands for the arginine–vasopressin V2 receptor (AVP V2R) was synthesized using “Click” chemistry.

Loison, S.

• Oct 25, 2012 • 1 min read

Structural Insights into the Molecular Basis of the Ligand Promiscuity

Selectivity is a key factor in drug development.

Sturm, N.

• Sep 24, 2012 • 1 min read

Comparison and Druggability Prediction of Protein–Ligand Binding Sites from Pharmacophore-Annotated Cavity Shapes

Estimating the pairwise similarity of protein–ligand binding sites is a fast and efficient way of predicting cross-reactivity and putative side effects of drug candidates.

Desaphy, J.

• Aug 27, 2012 • 1 min read

Adenine

Insights into the Mechanism of Bovine CD38/NAD+Glycohydrolase from the X-Ray Structures of Its Michaelis Complex and Covalently-Trapped Intermediates

Bovine CD38/NAD+glycohydrolase (bCD38) catalyses the hydrolysis of NAD+ into nicotinamide and ADP-ribose and the formation of cyclic ADP-ribose (cADPR).

Egea, P. F.

• Apr 18, 2012 • 1 min read