Sent to CCL by: "Darryl Reid" [darryl.reid(a)gmail.com]
The eHiTS docking program has been successfully used to dock ligands
to metalloenzymes and it is free for academics. You can find out more
at:
www.simbiosys.ca/ehits/
Darryl
On 5/8/06, MIRICA, LIVIU liviu]*[berkeley.edu <owner-chemistry a ccl.net>
wrote:
Sent to CCL by: "MIRICA, LIVIU" [liviu()berkeley.edu]
Hi,
I have a question regarding the application of the different docking programs to
metalloenzymes. I
am interested in analyzing the docking of small ligands to enzymes that have a
metal ion in the
active site (and the ligand may or may not bind to the metal). Given the large
number of docking
programs, what is the state-of-the-art in terms of taking into account the
interactions of ligands
and proteins with metal ions? Which program would be most successful for docking
ligands to
metalloenzymes, either for PC (preferred) or Linux platforms?
Any advice will be appreciated.
Thanks for your help.
Liviu Mirica
------------------------------------------------------
Liviu Mirica, PhD
Department of Chemistry
University of California, Berkeley, CA 94720>