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On 02/15/2011 04:36 PM, vineet joshi wrote: > Dear CCP4ers, > > Is there any specific way that can help me locate the interactions between > ligand (GTP) to any other residue in the protein(GTPase) using CONTACT. And > how do I run CONTACT for a number of .pdb files(around 650) in one single > step and separate them based on their interactions without running it > individually for each of the .pdb file. The latter method is too time > consuming so I need something quicker. Also, I am unable to get access to > the script file for contact. Can someone please help me in this regard. > > Regards, > > Vineet Joshi > Have you looked at the PISA files held at the EBI for every structure. These should include the ligand-protein interfaces already calculated. Or if you look at the GUI and call up contact for one pdb You will get a script like this: ncont XYZIN "/y/people/ccp4/projects/sinRbit/SinR-C_rem-inf-pk-shel-nat_buccaneer3-sym1-coot-3_lsq2.pdb" source "A/*" target "B/*" mindist 0.0 maxdist 5.0 cells OFF END That would give contacts between chains A & B I can see no automatic way of identifying how ligand and protein are labelled in your 600 GTPases though.. Eleanor