Re: [ccp4bb] Coming July 29: Improved Carbohydrate Data at the PDB -- N-glycans are now separate chains if more than one residue

GC
Greg Couch
Fri, Dec 4, 2020 7:28 PM

That looks like an error on the web page.  It should be label_asym_id. 
If it is auth_aysm_id, then we are all screwed. The auth_asym_id should
match what whatever the author considered a chain in the publication
about the structure.  The label_asym_id is needed for referential
consistency between the various mmCIF tables.

    -- Greg

On 12/4/2020 10:55 AM, Tristan Croll wrote:

No - they're changing the auth_asym_id. See
https://www.wwpdb.org/documentation/carbohydrate-remediation
https://www.wwpdb.org/documentation/carbohydrate-remediation:

Oligosaccharide molecules are classified as a new entity type,
branched, assigned a unique chain ID (_atom_site.auth_asym_id) and a
new mmCIF category introduced to define the type of branching
(_pdbx_entity_branch.type) .
wwPDB: https://www.wwpdb.org/documentation/carbohydrate-remediation
wwPDB: Worldwide Protein Data Bank. Carbohydrate Remediation. As the
PDB archive grows, and the related science and techniques evolve, the
3D structures represented in the Core Archive require ongoing
improvement ("remediation") to ensure consistency, accuracy, and
overall quality.
www.wwpdb.org


From: Greg Couch gregc@cgl.ucsf.edu
Sent: 04 December 2020 18:51
To: Luca Jovine luca.jovine@ki.se; Mailing List CCP4
CCP4BB@jiscmail.ac.uk; Mailing List PDB, pdb-l@sdsc.edu
Cc: Tristan Croll tic20@cam.ac.uk
Subject: pdb-l: Re: [ccp4bb] Coming July 29: Improved Carbohydrate
Data at the PDB -- N-glycans are now separate chains if more than one
residue
mmCIF has two different chain ids. One the the label_asym_id which is
used for internal consistency with the entities.  The other is the
auth_asym_id which is whatever the author chooses. If the glycans are
separate entities, then the label_asym_id HAS to be different for each
instance of an entity.  But the auth_asym_id could be the same for all
covalently bonded units.

In ChimeraX, we use the label_seq_id for the chain id when constructing
the molecule and we use the auth_asym_id for the chain id in the user
interface.

     -- Greg

That looks like an error on the web page.  It should be label_asym_id.  If it is auth_aysm_id, then we are all screwed. The auth_asym_id should match what whatever the author considered a chain in the publication about the structure.  The label_asym_id is needed for referential consistency between the various mmCIF tables.     -- Greg On 12/4/2020 10:55 AM, Tristan Croll wrote: > No - they're changing the auth_asym_id. See > https://www.wwpdb.org/documentation/carbohydrate-remediation > <https://www.wwpdb.org/documentation/carbohydrate-remediation>: > > Oligosaccharide molecules are classified as a new entity type, > branched, assigned a unique chain ID (_atom_site.auth_asym_id) and a > new mmCIF category introduced to define the type of branching > (_pdbx_entity_branch.type) . > wwPDB: <https://www.wwpdb.org/documentation/carbohydrate-remediation> > wwPDB: Worldwide Protein Data Bank. Carbohydrate Remediation. As the > PDB archive grows, and the related science and techniques evolve, the > 3D structures represented in the Core Archive require ongoing > improvement ("remediation") to ensure consistency, accuracy, and > overall quality. > www.wwpdb.org > > > ------------------------------------------------------------------------ > *From:* Greg Couch <gregc@cgl.ucsf.edu> > *Sent:* 04 December 2020 18:51 > *To:* Luca Jovine <luca.jovine@ki.se>; Mailing List CCP4 > <CCP4BB@jiscmail.ac.uk>; Mailing List PDB, <pdb-l@sdsc.edu> > *Cc:* Tristan Croll <tic20@cam.ac.uk> > *Subject:* pdb-l: Re: [ccp4bb] Coming July 29: Improved Carbohydrate > Data at the PDB -- N-glycans are now separate chains if more than one > residue > mmCIF has two different chain ids. One the the label_asym_id which is > used for internal consistency with the entities.  The other is the > auth_asym_id which is whatever the author chooses. If the glycans are > separate entities, then the label_asym_id HAS to be different for each > instance of an entity.  But the auth_asym_id could be the same for all > covalently bonded units. > > In ChimeraX, we use the label_seq_id for the chain id when constructing > the molecule and we use the auth_asym_id for the chain id in the user > interface. > >      -- Greg >