ESCHER - A NEW DOCKING PROCEDURE APPLIED TO THE RECONSTRUCTION OF PROTEIN TERTIARY STRUCTURE

Evaluation of Surface Complementarity, Hydrogen bonding, and Electrost atic interaction in molecular Recognition (ESCHER) is a new docking pr ocedure consisting of three modules that work in series. The first mod ule evaluates the geometric complementarity and produces a set of roug h solutions for the docking problem, The second module identifies mole cular collisions within those solutions, and the third evaluates their electrostatic complementarity. We describe the algorithm and its appl ication to the docking of cocrystallized protein domains and unbound c omponents of protein-protein complexes. Furthermore, ESCHER has been a pplied to the reassociation of secondary and supersecondary structure elements. The possibility of applying a docking method to the problem of protein structure prediction is discussed. (C) 1997 Wiley-Liss, Inc .