Dear Mr. Elaine

Thanks for your helpful answer. I just download the read_castp.py from the following link and it works perfectly on the 3lbw example

https://rbvi.github.io/chimerax-recipes/castp/castp.html

Do I have to modify the code for using on the other .poc files and add the pocket residues manually. I tried to run it on other examples and it create the surfaces and one can color it accordingly. In the example there is also mentioned to define the "name pocket1 /B:27@O/B:27@CG1…”.

This has to do in the command line or int read_castp.py script.

best regards

James

On Wed, Nov 20, 2024 at 5:57 PM Elaine Meng <meng@cgl.ucsf.edu> wrote:

Hi James,
This answer is for ChimeraX:
If it is an enclosed surface (no openings, i.e. not a tunnel) you can use command "measure volume"
<https://www.rbvi.ucsf.edu/chimerax/docs/user/commands/measure.html#volume>

For protein pockets/cavities in general see the new Find Cavities tool and "kvfinder" command (you need ChimeraX v1.9 release candidate or a newer daily build):
<https://www.rbvi.ucsf.edu/chimerax/docs/user/tools/findcavities.html>
<https://www.rbvi.ucsf.edu/chimerax/docs/user/commands/kvfinder.html>

However, be aware that different adjustable parameters (and different pocket-finding methods, if you try comparing with other programs) will change the definitions of exactly where the molecular surface lies and where the "top" of a pocket is drawn, so it is best for only making comparisons among different pockets/tunnels calculated with the same set of parameters.

I hope this helps,
Elaine
-----
Elaine C. Meng, Ph.D.
UCSF Chimera(X) team
Resource for Biocomputing, Visualization, and Informatics
Department of Pharmaceutical Chemistry
University of California, San Francisco

> On Nov 20, 2024, at 3:25 AM, Vitali James via ChimeraX-users <chimerax-users@cgl.ucsf.edu> wrote:
>
> Dear Chimera support,
>
> Is it possible to calculate the enclosed space, channel volume or void space with the x-ray structure in chimera or chimera x.
>
> best,
>
> James