[Dock-fans] Sphere_selector

Amali Guruge amaligg2010 at gmail.com
Thu Sep 3 23:13:42 PDT 2015


Dear All,

I want to define the active site (topotecan binding cite) of topoisomerase
I (1K4T) using the sphere_selector option on Dock6.

Therfore I have to give the command as
./sphere_selector receptor.sph topotecan.mol2 8.0

When I use the lactone form of topotecan for sphere_selector option, do I
have to add H atoms and charged to the topotecan molecule? Because I tried
out both ways and it gives different number of spheres.

I want to know the best way of selecting spheres for the active site.

Thank you in advance.

Best regards,
Amali Guruge.
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