Geometries of functional group interactions in enzyme-ligand complexes: guides for receptor modelling

An approach is described which makes use of X-ray structural data from enzyme-ligand complexes in order to obtain information for application in receptor modelling. The atomic surroundings of five different ligand functional groups were determined for all complex structures recorded in the Brookhaven Protein Data Bank. These atomic surroundings were then superimposed with respect to the atoms of the functional groups of the ligands in order to obtain clouds of neighbouring atoms. General principles were sought to describe the orientation or favoured position of groups or atoms around those functional groups when bound to a macromolecule. Some simple conclusions and leads for further modelling were thus derived.