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howto_pdb.md

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PDB file format

A small, highly incomplete, list of what to know about PDB formats (at least, what I found relevant but, concurrently, to so much highlighted).

WARNING: The PDB format is not updated anymore. Now the standard is the, quite heavy but coherent, mmCIF file format.

References

The list

General

  • If specified a polymer with the characteristic Protein/Oligosaccharide (RCSB), then with have an AA bind to another molecule such as a Carbohydrate
  • unit cell (x-ray exp) $\neq$ biological unit. Here the guide from RCSB

Header

  • Missing residues are described by the REMARK 465 record.
  • SEQRES describe the sequence: it contains missing residues to be compared with REMARK 465
  • AA that has been modified by the experimentalist, or post-translationally or other, are present with the HETATM record and described in the header with the MODRES, HET and FORMULA records
    • Missing atoms that are non-standard AA are not required to be described by a MODRES record. Nevertheless, they appear in the SEQRES record
  • REMARK 610 describe non-polymer residues with missing atoms

Coordinates

Tools (Python)

  • Biopython
    • API doc and general description
    • very nicely implemented library but the documentation is far from being complete
    • PDB used to read PDBs, specially ATOM records
    • SeqIO used to read pdb headers and sequences. Used especially for the second case, hence bio-informatics applications.
  • MDAnalysis
    • Used with MD trajectories for IO and analysis. Complete library with steep learning curve
  • openmm/pdbfixer
  • Modeller
    • VEry complete software for a large range of application, maybe too much, and API doc which is not well structured