Hi amber -users,
I have a protein crystal structure with ATP in the ligand site and a
coordination bond with 6 oxygen atoms. i.e. three from water oygen, OH
from Serine, two oxygens from ATP. They all are within 2.1 Angstroms from
the Ion. The question is, while carrying out the simulation, Is it
necessary to have some distance or angle or dihedral restraints to maintain
the coordination bonds.
Best,
Bergy
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Received on Tue Dec 02 2014 - 12:30:02 PST
