On 21/09/2023 22:25, Kelvin Lau wrote:
Hi Eleanor
Thanks for catching that..
I was under the impression that when I am fetching the monomer, MDO,
it was defined as a peptide, not a non polymer … at least that’s what
is listed here: https://www.rcsb.org/ligand/MDO
I guess I have to go about as Paul suggested as changing it to “peptide”
Is an alternative using the PDB MDO cif file as the restraint as it is
properly defined and replacing the original definition?
Well....
CCD cifs don't have _chem_comp.group and CCP4 Monomer Library entries
don't have _chem_comp.type. What an interesting situation. Maybe this
has already been addressed by the latest and greatest Acedrg? I imagine
that Keitaro has his finger on the pulse of this predicament - much more
than I do. Let's see what he has to say.
If I understand your question correctly, then no... CCD dictionary cifs
don't have restraints.
Regards,
Paul.
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