thionate moeity

S.Ravichandran ravi at cmb2.saha.ernet.in
Mon Sep 20 10:34:34 EST 1999


Hello all,

We are currently refining a 1.7A structure of a thiol protease 
(cystiene proteases). 

The active site cystiene has an additional moeity attached, and 
we wanted to define the moeity in the dictionary file (either 
in CNS/X-PLOR or REFMAC). However, there is no 'reference' 
coordinate available for this moeity in Gerard's HiCup Hetatom 
database.

The moeity is 'sodium tetrathionate dihydrate'

chemical formula -> Na2S4O6.2H2O

The moeity forms a covalent linkage to the active site cystiene
to form the complex, viz...

                    O 
                    ||
      Protein-S-S-O-S-Na
                || 
                O


(where the "Protein-S" part is the cysteine Sulfur atom at the
active site!)

Hope someone suggests us for accessing the database for this
moeity.

Thanks in advance,

Cheers,
-Ravs-
======================================================================
          ______________________________________________________
	 |                   S.Ravichandran                     |  
         |	        Senior Research Fellow -2               |
         |	Crystallography & Molecular Biology Division    |
         |	     Saha Institute of Nuclear Physics          |
 	 |            Sector-I, Block-AF, Bidhan Nagar          |
	 |		 Calcutta - 700 064, INDIA.             |
 	 |	      Email: ravi at cmb2.saha.ernet.in            |
	 |     URL: http://cmb2.saha.ernet.in/ravi.html         |
 	 |     Phone: 091-033-3375345-49 (5 lines) Ext.308      |
         |     Fax:   091-033-3374637                           |
         |______________________________________________________|

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