The CONECT section in a PDB file describes atomic connectivity.

The SITE section describes (among other characteristics), environments surrounding ligands present in the structure.

Now, how come not every atom in the CONECT section is described in the SITE section?

For example: 1a28.pdb


1 Answer 1


how come not every atom in the CONECT section is described in the SITE section?

Because it is not required and not needed.

CONECT is for listing bonds, so that molecular graphics programs know how to draw the structure.

SITE is for annotation of interesting sites. Each listed SITE has a corresponding REMARK 800 that "details its significance". A graphical program may provide a menu with a list of all interesting sites for easy navigation.

Note: PDB is a legacy file format. The primary file format used nowadays by the PDB (organization) is called PDBx/mmCIF. So when looking into such details it is often better to look directly into mmCIF files.

  • $\begingroup$ Thank you. If a ligand is in close proximity with an amino acid, shouldn't it be noted in both 'CONECT' and 'SITE' sections? If I'm looking for the amino acids that are in close proximity (let's say 4-6 A), should I use the 'CONECT' references to find those amino acids? Or should I just use the amino acids residues from the relevant 'SITE' location? $\endgroup$ Feb 9, 2018 at 14:32
  • $\begingroup$ @AdrianSmith Neither is suitable for determining proximity. $\endgroup$
    – marcin
    Feb 18, 2018 at 9:43

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