Hi, In case you don't have a cif file for the ligand, I would load the SMILES expression into acedrg (or use any other input option) to create a cif file which you can then read into Coot. Cheers, Boaz
Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben Gurion University Beer Sheva, Israel On Jun 6, 2022 15:06, Rafal Dolot <rdo...@cbmm.lodz.pl> wrote: Dear CCP4 Users, I am working with data containing a possible complex of protein with FESAN (iron bis(1,2-dicarbollide)). Unfortunately, to my knowledge, this ligand is not available in PDB. The closest molecule is COSAN (cobalt bis(1,2-dicarbollide)), which is labelled as CB5 and is available in two PDB entries. I can load this molecule into Coot, but attempts at ligand search or refinement of the manually matched molecule result in freezing of the Coot window. FESAN is not present in CCDC as a single molecule, but only in some complexes. Could you give me some advice on how to prepare a new ligand like this one, for incorporation into the protein and further refinement? Best regards, Rafal Dolot -- |----------------------------------------------| |Rafal Dolot, Ph.D. | | | |Polish Academy of Sciences | |Centre of Molecular and Macromolecular Studies| |Division of Bioorganic Chemistry | |Macromolecular Crystallography Laboratory | |Sienkiewicza 112 | |90-363 Lodz, Poland | |Phone: +48(42)6803325 | |Cell: +48 502897781 | |----------------------------------------------| ######################################################################## 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<http://www.jiscmail.ac.uk/CCP4BB>, a mailing list hosted by www.jiscmail.ac.uk<http://www.jiscmail.ac.uk>, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/ ######################################################################## 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/
