Building complex multimeric models
Hi all,
I had to construct a model of a protein complex derived from
experimental 3D structures. I believed that it could be obtained
without special skills.
The templates were:
1- A protein P made up of two well separated domains covalently
attached: A and B, such:
A-B
2- A non-covalent complex between 3 protein subunits C, D, and E:
C==D==E
My purpose was to split the protein P into its two domains and to
covalently attach each domain to the C and E units with a polypetidyl
arm:
A and B
/ \
C E
to eventually obtain, in the presence of D, a new complex:
A=B
/ \
C==D==E
with A=B bound non-covalently.
I worked with InsightII-Biopolymer from MSI, and I succeded in
splitting the starting protein model into its two separate domains,
then building the arms (I'm so proud of that ;-), but a problem
arose when I attempted to bind these arms to their respective C/E
unit, since when creating the covalent bond between, say the A-arm
and C, the whole C==D==E complex went into a very embarrassing
orientation in the space, due to the rigid geometry of the bond
created. Seems as if there is only one way to make a new bond in
InsightII.
I tried lots of methods without success and now I wonder if this
could be possible with this program.
Unless I missed some hidden tricks in InsightII, my question is: is
there any other program (running on a SGI O2; IRIX 6.5) capable of
building bonds with 'soft' (not rigid) geometry?
Thus, it would de possible to build the complex with the actual
conformations and orientations of A-B and of C==D==E bound to the
polypeptide arms, then energy-minimize the arms to make them to
conform to the standard geometry.
A program with only building capabilities would be satisfactory,
provided that it should be able to create pdb files and handle more
than 15.000 atoms.
I hope I'have not been too obscure.
Thanks and best wishes to all!
Francois
Francois Sampieri
sampieri.f ( ( at ) ) jean-roche.univ-mrs.fr
Laboratoire de Biochimie
IFR Jean Roche
Faculte de Medecine Nord
MARSEILLE
FRANCE