Hi Stephen,
I have a python script that does exactly that. It uses a surface calculated by
MSMS and calculates the similarity using a function like that of the SC
program. You'll need to align the structures first. There is an equivalent
script that calculates the complementarity of two surf
Hi Steve,
Have you tried CASTp server (http://sts.bioe.uic.edu/castp/). That should help
you to compare the shape of the ligand-binding sites.
Best wishes,
Avinash
Hi Stephen,
I've had some luck calculating ligand-binding cavity volume with the 3v
website (http://3vee.molmovdb.org/). You might want to give it a shot.
Best,
Chris
On Wed, Jun 14, 2017 at 12:42 PM, <
stephen.c...@rc-harwell.ac.uk> wrote:
> Dear ccp4bb,
>
> I am trying to compare the shape o
Dear ccp4bb,
I am trying to compare the shape of a ligand binding site in my protein with
that of some homologues and mutants and was wondering how others go about this?
I specifically want to compare the shapes of the surface (similar to an sc
analysis of an interface) rather than the positio
