Modelling the structure of protein-protein complexes

Michael J E Sternberg, Patrick Aloy, Philip Carter, Henry Gaab, Suhail Islam, Richard Jackson, Victor Lesk, Gidon Moont, F. Pazos  & Graham Smith. Imperial College London, www.sbg.bio.ic.ac.uk.
 
 

  This talk will describe the current status of the package 3D-DOCK that aims to predict the 3D structure of a protein-protein complex starting from the coordinates of the unbound components.  Protein flexibility is introduced in the  final stage via a program MULTIDOCK that performs a rigid-body refinement coupled with optimisation of side-chain / side-chain packing is performed The talk will describe the status of the above approach on a test data set. Finally the results of the recent blind trial of protein-protein docking (CAPRI, www.capri.ebi.ac.uk) will be reported.

  The talk will also report recent work to predict functional residues from sequence and structure using a new approach that predicts protein function and the responsible residues over a wide range of functional specificities.