Community request: 'Binding site' annotation

[glevans]

Often the same site will bind multiple fragments and this may or may not be the binding site of the enzyme substrate or a known biological allosteric modulator site.

Community interest has been shown in capturing specific binding sites, potentially with chains and a ranges of residues.

Cross-validation for this type of description would definitely additional code to support.
Potentially cross-referencing between this description and the archived structures and their chains and residue contents would needed to confirm that residues provided are proximal to each other and correspond to modelled residues.
Residue renumbering and chain renaming is not uncommon in structural biology and difference in numbering or chain ids can can occur in a set of structures from the same authors.

There is currently no way to capture specific sites in the dictionary, however we do have in category:
pdbx_ligscreen_investigation_screening_result
'outcome_description' as an item with the following enumerated list:

• Unknown
• Off-site binding
• On-site binding
• Fragment unobserved
• Library chemical unobserved
• Highest affinity hit
• No diffraction

View of all current items in the category pdbx_ligscreen_investigation_screening_result:
https://pdbeurope.github.io/InvestigationCIF/#pdbx_ligscreen_investigation_screening_result

These are very broad terms and if there was an optional item in pdbx_ligscreen_investigation_screening_result
called:
site_id
and this linked to another category called pdbx_ligscreen_investigation_site
--> what items are needed in this category and would need to be crosschecked for this to be meaningful needs more work & consideration.

[glevans]

@ConorFWild

Capturing your suggestion, which reflected conversations you had with Anu.
Spec-out a little above of how it might work.
Needs further consideration