[Bioperl-l] More on PDB and chains...

[Brian Osborne]

Chris and Bernd,

I believe there's more to it than structure->chain->residue->atom, it is
currently more like entry->structure AKA model->chain->residue->atom. In
this way one can accommodate macromolecular structures or complexes composed
of more than 1 protein, each protein capable of having more than one chain.

>From Entry.pm:

This object stores a whole Bio::Structure entry. It can consist of one
or more models (L<Bio::Structure::Model>), which in turn consist of one
or more chains (L<Bio::Structure::Chain>). A chain is composed of residues
(L<Bio::Structure::Residue>) and a residue consists of atoms
(L<Bio::Structure::Atom>).

My understanding is that multiple models in a single PDB file are separated
by ENDMDL - Bernd, do you know of a multi-model PDB entry?

However, Entry is handling all kinds of different functions e.g. getting and
setting residues. I agree that this is unconventional.

Brian O.


On 9/14/06 1:31 PM, "Chris Fields" <cjfields at uiuc.edu> wrote:

> The Bio::Structure implementation, judging by the docs, is pretty confusing
> and, IMHO, needs some work.  For instance, I wouldn¹t expect to get the
> residues for each chain from the structure object but from the chain object,
> somewhat like:
> 
> while ( my $struc = $stream->next_structure() ) {
>     while (my $chain = $struc->next_chain()) {
>         while (my $res = $chain->next_residue()) {
>             # do work here
>         }
>     }
>     while (my $chain = $struc->next_nonchain()) { # or whatever
>         while (my $res = $chain->next_residue()) {
>             # do work here
>         }
>     }
> }