Opened 6 years ago

Closed 6 years ago

Last modified 6 years ago

#2096 closed defect (fixed)

amino-acid capping residues in polymer not classified as protein

Reported by: Elaine Meng Owned by: Eric Pettersen
Priority: minor Milestone:
Component: Structure Analysis Version:
Keywords: Cc:
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

If possible, would be nicer if these residues when appearing as part of the polymer chain were classified as protein, and as backbone:
NH2 (e.g. 1g1p, 6nnv chain k)
NME (e.g. 1apv)
ACE (e.g. 3pob, in middle of cyclic peptide 6nnv chain k)

These can also appear as free ligands, for example PDB IDs see
http://www.rcsb.org/ligand/NH2
http://www.rcsb.org/ligand/NME
http://www.rcsb.org/ligand/ACE

Change History (4)

comment:1 by Eric Pettersen, 6 years ago

Status: assignedaccepted

comment:2 by Eric Pettersen, 6 years ago

Resolution: fixed
Status: acceptedclosed

'protein' selector was easy to fix. 'backbone' selector already worked.

comment:3 by Elaine Meng, 6 years ago

Oh, I see "backbone" includes NME atom C but not ACE atom CH3... they're both sort of honorary alpha-carbons, but the behavior is OK with me if there are technical reasons for omitting the latter, like the atom-name check is not residue-name-dependent.

comment:4 by Eric Pettersen, 6 years ago

Yes, there is no graph analysis for what is or isn't the backbone -- it's just if the atom name matches the known backbone atom names or not.

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