Bairagya, Hridoy R and Mukhopadhyay, Bishnu P and Sekarz, K (2009) Conserved Water Mediated H-bonding Dynamics of Inhibitor, Cofactor, Asp 364 and Asn 303 in Human IMPDH II. In: Journal of Biomolecular Structure & Dynamics, 26 (4). pp. 497-507.
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The IMPDH (Inosine monophosphate dehydrogenase)-II is largely produced in cancer cells. Extensive MD-simulation (2 ns) of the 11330, 1NFB, 1NF7, 1LRT, and I MEW PDB-structures revealed the presence of a conserved water molecule, which is H-bonded and stabilized by the surrounding ribose hydroxyl (O2) of inhibitor, nitrogen (NN) of cofactor, carboxyl oxygen (OD2) and amide nitrogen atoms of the active site Asp 364 and Asn 303 of human. These water-mediated interaction are partially supported in the solvated and X-ray structures. The stereochemistry of the four- centered H-bonds around the conserved water center may be exploited to design a better model inhibitor for IMPDH-II.
|Item Type:||Journal Article|
|Additional Information:||Copyright of this article belongs to Adenine Press.|
|Keywords:||IMPDH II;Molecular Dynamics;Inhibitor.|
|Department/Centre:||Division of Information Sciences > BioInformatics Centre|
|Date Deposited:||12 Mar 2009 10:16|
|Last Modified:||19 Sep 2010 05:27|
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