Collect. Czech. Chem. Commun. 2006, 71, 842-858

Conformational Analysis, Solvent-Accessible Surface and Geometric Extent of Inhibitors and Substrates

Matheus Froeyena, Hans De Winterb and Piet Herdewijna,*

a Laboratory of Medicinal Chemistry, Rega Institute for Medical Research, Katholieke Universiteit Leuven, Minderbroedersstraat 10, B-3000 Leuven, Belgium
b Silicos NV, Wetenschapspark 7, B-3590 Diepenbeek, Belgium


Peptide ligands are known to often bind in an extended conformation to maximize the contact surface with the receptor. The complementarity of shape and surface is a very important factor contributing to the stability of a ligand receptor complex. In this communication we try to answer the following questions: What is the influence of conformation on the surface area? Do ligands maximize their contact surface with the receptor to increase stability of the complex?

Keywords: Solvent accessible surface; Enzymes; Active sites; Peptides; Receptors; Conformation; Monte Carlo calculations; Hydrogen bonds; Hydrophobic interactions.

References: 53 live references.