[Xplor-nih] hexamer

[James]

Excuse this if it has arrived twice.

Greetings
 
Just done an NMR structure of a protein that can form a hexamer.
I'd basically like to model/generate the hexamer using the NMR structure of the monomer.
There is a protein with good sequence identity (45%) that is a heptamer, to model the likely interfaces.
 
I think it may be possible to use Marius' RGyr term/Rigid body docking methods to assemble the hexamer using partial ridgid bodies, floppy sidechains etc
 and to include a couple of loose synthetic NOEs) along with crystalography symmetry terms.
 
Is the best way to do this to first build up 3 dimers using the RGyr/NOEs (they will not be symmetric, head-tail)
then asemble the hexamer from dimer1->dimer2 then dimer1-dimer-2->dimer3??
 
But can I define several different radius of gyration terms? or 3 or even 6 and use crystalographic symmetry. i.e. do the lot at once?
 
Has anybody done this kinda thing? Is there an obviously easy easy way that I've missed?
 
I can model a hexamer rather than the heptamer on something else but the interface may not be as good as the sequence identity is much lower.
then I can do the 6 RGy + some NOE from the heptamer etc....
 
thanks
James