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[ccp4bb]: Mg coordination and h-bonding



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Hi!

When protein and ligand atoms are coordinating to a Mg2+ ion, can these same
atoms be considered to interact with each other to form hydrogen bonds?

I am trying to list the h-bonds from ligands to protein in my structure, and I
have the following sort of arrangement:

        Wat1   Wat2
           \  /
  Thr_OG1 - Mg - lig1_atom1
           / \
        lig2  lig1_atom2

For instance, this Thr is within h-bonding distance of lig1_atom1 and
lig1_atom2, but I don't know whether to consider these real hydrogen bonds, or
whether they would be "blocked" by the interaction with the Mg2+.  What do you
think?

Thanks in advance.
 
                         Susan

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        Susan Heffron
Dept. of Physiology and Biophysics                               
University of California, Irvine                
 Irvine, CA  92697-4560   U.S.A.                         
    phone:  (949) 824-4625
    FAX:    (949) 824-8540
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