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The Thermodynamic Influence of Trapped Water Molecules on a Protein–Ligand Interaction |
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| Authors: | Christian M. Stegmann Daniel Seeliger Dr. George M. Sheldrick Prof. Dr. Bert L. de Groot Dr. Markus C. Wahl Prof. Dr. |
| Affiliation: | 1. Research Group X‐ray Crystallography, Computational Biomolecular Dynamics Group, Max Planck Institute for Biophysical Chemistry, Am Fassberg 11, 37077 G?ttingen (Germany) http://www.mpibpc.gwdg.de/groups/wahl/;2. University of G?ttingen, Department of Structural Chemistry, Tammannstrasse 4, 37077 G?ttingen (Germany);3. Freie Universit?t Berlin, Institut für Chemie und Biochemie, AG Strukturbiochemie, Takustrasse 6, 14195 Berlin (Germany) |
| Abstract: | Water molecules doing time : Atomic‐resolution crystal structures of the PPIase domain of cyclophilin G, alone and in complex with cyclosporin A, and together with MD simulations and calorimetry, reveal how trapped water molecules influence the thermodynamic profile of a protein–ligand interaction.  |
| Keywords: | biophysics drug design isomerases molecular dynamics structural biology |