Opened 3 years ago

Closed 3 years ago

#6877 closed defect (wontfix)

support pdbx_struct_mod_residue in mmCIF files

Reported by: Greg Couch Owned by: Greg Couch
Priority: moderate Milestone: 1.5
Component: Input/Output Version:
Keywords: Cc:
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

Originally, the equivalent of the PDB file's MODRES record was the chem_comp.mon_nstd_parent_comp_id item. That only works if the component is in the PDB's CCD repository (ligand-expo.rcsb.org). At some point, the PDB added the pdbx_struct_mod_residue table. That should be supported too. Since the pdbx_struct_mod_residue tables is present in mmCIF files from the PDB, that would allow modified residues to be correctly recognized when the web site with the CCD templates is down.

Change History (3)

comment:1 by Greg Couch, 3 years ago

Milestone: 1.5

comment:2 by Eric Pettersen, 3 years ago

Component: UnassignedInput/Output

comment:3 by Greg Couch, 3 years ago

Resolution: wontfix
Status: assignedclosed

Using the pdbx_struct_mod_residues to find modified residues is not needed because the CCD entries have the single letter code needed. And that is much more reliable. Would rather that the PDB included the "comp_chem.one_letter_code" in its mmCIF files.

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