Dear all, I'm having an issue running AceDRG for making a covalent link between a compound (with a double bond) and a target His (linking atom NE2).
I am running the program in ccp4i2 (ccp4-7.1.018). I have, of course, include the .cif file of the compound (obtained from SMILE using eLBOW) and specify the atom I want to link with the His. As this atom is involved in a double bond I also specify to change the order of bond between this atom and the next one into single. Finally, I set that the order of bond between linking atoms is single. The program run and the link is stablished between the atom of the compound and the His NE2 BUT, the double bond within the compound is still there. I’m not sure what can be happening and any help will be really appreciated. Best, Marian ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
