Mechanisms of intermolecular recognition studied by NMR
One of the two main activities of the group is to study the molecular basis of the interaction of small ligand molecules with macromolecular receptors. Our range of expertise focuses on NMR spectroscopy, molecular docking and modelling. We develop new structural tools to determine the ligand pharmacophore and binding mode in absence of any structural information for the target macromolecule. Applications focus on a wide range of anti-cancer agents.
The INPHARMA Method: Protein Mediated Interligand NOEs for Pharmacophore Mapping. V.M. Sanchez-Pedregal, M. Reese, J. Meiler, M.J.J. Blommers, C. Griesinger, T. Carlomagno Angewandte Chemie 2005 44, 4172-4175
Structural Basis of the Activity of the Microtubules Stabilizing Agents Epothilones studied by NMR Spectroscopy in Solution. M. Reese, V.M. Sanchez-Pedregal, K. Kubicek, J. Meiler, M.J.J. Blommers, C. Griesinger, T. Carlomagno Angewandte Chemie 2007 46, 1864-1868
Crystallography-Independent Determination of Ligand Binding Modes. J. Orts,J. Tuma, M. Reese, S.K. Grimm, P. Monecke, S. Bartoscheck, A. Schiffer, K.U. Wendt, C. Griesinger, T. Carlomagno Angewandte Chemie 2008 47, 7736-7740