PURPOSE: Reads in a Molecule Window containing a protein complex and determines those residues in each chain which are at the interface between two or more chains. The definition used to determine whether a residue is at an interface is whether its percentage change in Solvent Accessible Surface Area (SASA) between the isolated chain and the one in complex is greater than a user specified value. The percentage SASA is:

     100 * ('Residue SASA in isolate chain' - 'Residue SASA in complex')/'Residue SASA in isolate chain'

Groups containing the interfacing residues are created for each chain.

INSTALLATION: Save InterfaceResBySAS.pl to a local directory or location accessible from the Files Explorer

USAGE:

From the DS Client: From the Files Explorer, double-click on the InterfaceResBySAS.pl to launch the script or right-click on the file and select Open With | Script Window then launch the script using the Run command from the Scripting toolbar.

DISCLAIMER: This custom script is compatible with Discovery Studio 2.5.5 and 3.0. It is provided "as is" and is NOT supported by Accelrys nor is it warranted for any purpose whatsoever. The user assumes responsibility for any malfunctions or bugs.

REQUIREMENTS: Input Molecule Window or File containing 2 or more protein chains.  See Adjustable Parameters section below for parameters which specify the percentage threshold and solvent accessible surface settings.

EXPECTED RESULTS:  New groups are added to the Input Molecule Window, each contains the interfacing residues for that chain.

The attached .zip contains:
1. The InterfaceResBySAS.pl DiscoveryScript