[Dock-fans] Doubt about Zinc based active sites
rarvind at cs.sunysb.edu
Fri Jul 8 07:16:07 PDT 2005
As I was trying to dock a molecule into thermolysin, I observed that it
was not docking correctly to the protein. Hence, I looked at the various
steps, and found that when grid is run, I get the following output (in
4698 C C.2 null
4699 O O.co2 acceptor
4700 OXT O.co2 acceptor
4701 ZNA Zn null
Shouldn't Zinc have some information about this? I thought it was a donor.
How do I incorporate this information into the tables. Is there any way I
can do this?
4698 C C.2 Carbon_sp/sp2 1 19
4699 O O.co2 Oxygen_Sp2 1 17
4700 OXT O.co2 Oxygen_Sp2 1 17
4701 ZNA Zn null 0 0
Shouldn't Zinc have some type associated with it or some VDW parameters
associated with it?
Your help will be sincerely appreciated.
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