Hello Deepak,
What pH are your crystals at? Also, you need to check whether
your atomic arrangement has reasonable geometry for hydrogen bonding
in addition to the interatomic distances.
ho
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Date: Mon, 29 Mar 2010 12:11:59 +0800
From: Deepak Oswal <deepos...@gmail.com>
Subject: activation of thiol group
Dear colleagues:
We have a 1.4 Angstrom structure of an enzyme showing a water molecule
enclosed in a triangular pocket formed by the hydroxyl oxygens of 2 serine
residues and a sulfhydryl group of an essential cysteine. The water molecule
is forming a 2.8 Angstrom hydrogen bond with each of the hydroxyl groups of
the 2 serines and a 2.9 Angstrom hydrogen bond with the sulfhydryl group of
the cysteine. Is it possible for such a water molecule to lower the pKa of
the cysteine and activate the thiol group?
I would appreciate any comments or suggestions or information on any
literature that I need to look up :>
Sincerely,
Deepak
