"gemmi convert" - HETNAM record

[CV-GPhL]

It seems as if not all _chem_comp.name are pushed into HETNAM records as expected - see e.g. PDB entry 6HZX. When running

gemmi convert --shorten-tlc 6hzx.cif.gz

I would expect the following HETNAM (and associated HET) :

HETNAM     ~J4                                                         A1IJ4    
HETNAM     4SO 4-SULFAMOYLBENZOIC ACID
HETNAM     GOL GLYCEROL
HETNAM     QDD 2-(8-AZANYL-2-METHANOYL-QUINOLIN-4-YL)ETHANOIC ACID
HETNAM     QUK 8-AZANYL-4-(3-AZANYLPROPOXY)QUINOLINE-2-CARBOXYLIC ACID
HETNAM     QVE 8-AZANYL-4-(2-HYDROXY-2-OXOETHYLOXY)QUINOLINE-2-CARBOXYLIC ACID
HETNAM     QVS 8-AZANYL-4-OXIDANYL-QUINOLINE-2-CARBOXYLIC ACID
HETNAM     ZN  ZINC ION
HETNAM     ZY9 6-(AMINOMETHYL)PYRIDINE-2-CARBOXYLIC ACID

It seems, only standard amino-acids, RNA/DNA and HOH are left out of HETNAM records - all others should probably be carried over ... right?

[wojdyr]

The HETNAM record in its original meaning is not supported. It's used only to keep long monomer names.
Here is a list of PDB records that are currently read/written:
https://gemmi.readthedocs.io/en/latest/mol.html#pdb-format

Reading/writing HETNAM/_chem_comp.name could be added, of course. But is there any use for it?

[CV-GPhL]

Thanks for the quick reply. I know what is currently not supported, but I would like it to be supported ... obviously because there is use for it (legacy PDB-format support that is relevant to a lot of users for quite some time). So this is kind of a feature/development/enhancement request ;-)

In general, the more of the PDB -> PDBx/mmCIF correspondencies are fully supported, the happier our users will be. Thanks for looking into that.

[wojdyr]

The PDB format is relevant, but some of its records are more essential than others.
Do any programs read and use HETNAM for anything?

[CV-GPhL]

The PDB format is relevant, but some of its records are more essential than others. Do any programs read and use HETNAM for anything?

Yes - I do.

[CV-GPhL]

Any progress on this? It would be very useful to me ...

[wojdyr]

OK, but what exactly is needed? How the records are processed?

[CV-GPhL]

I would just need HETNAM records following the PDB format specification at http://www.wwpdb.org/documentation/file-format-content/format33/sect4.html#HETNAM and at https://mmcif.wwpdb.org/docs/pdb_to_pdbx_correspondences.html#HETNAM. Is that not enough to create those HETNAM records from a mmCIF file?

[wojdyr]

I was asking why you need it, because it can be XY problem, and because if I know how it's actually going to be used, I'll know better what needs to be implemented.

Nothing against the HETNAM record in particular, but reproducing the exact output of MAXIT, for the sake of completeness, is a non-goal.

[CV-GPhL]

I've never used MAXIT (to any extent), so don't know what it provides.

I didn't know the "XY problem" expression: thanks for the pointer (https://en.wikipedia.org/wiki/XY_problem).

I need the full name of the compound ID as described at

• https://mmcif.wwpdb.org/docs/pdb_to_pdbx_correspondences.html#HETNAM
• http://www.wwpdb.org/documentation/file-format-content/format33/sect4.html#HETNAM
• https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_chem_comp.name.html

in PDB format when I no longer have access to the CIF file.

[wojdyr]

It might be easier to get the compound name from the CCD, though. In a PDB file it's all upper-cased, sometimes split into multiple lines, and usually (unless the file comes from the PDB) just absent.