No answers yet from the COOTbb (yet), so I'm cross posting this to the ccp4bb. Sorry for the double post.
Hi there, I'd like to model a thioester bond, starting from protein A with an exposed Cys, and having juxtaposed the carboxyl group of a C-terminal residue of protein B. The way I would like to proceed is by: 1) telling coot that there's a bond between the S atom and the C atom of the two groups; 2) regularize that zone in order to have something that makes chemical sense. Could you advice me on how to proceed for the two steps? That is, how do I tell coot that the bond exists and it has to be taken into account? Thanks in advance, ciao, s -- Sebastiano Pasqualato, PhD Crystallography Unit Department of Experimental Oncology European Institute of Oncology IFOM-IEO Campus via Adamello, 16 20139 - Milano Italy tel +39 02 9437 5167 fax +39 02 9437 5990 please note the change in email address! sebastiano.pasqual...@ieo.eu
