Although it may not be apparent, there has been a lot of work going on
in Acedrg development regarding Boron.
One cannot say the same for Coot though and I can reproduce the
behaviour reported by Rafa Dolot. If/when I can fix it, it will be
available in 0.9.8.4.
Paul.
On 06/06/2022 13:24, Boaz Shaanan wrote:
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
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?
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