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Project Descriptions:

Potential Energy Surfaces

Solvated Species

CH5+

Porous Crystalline Species

Temperature Effects on Structure

Photodissociation Dynamics

Computational Drug Design

Osteoporosis

Hydrogen Bonding

 

Osteoporosis

Sue Corley

(with Dr Rory Clifton-Bligh, Kolling Institute Royal North Shore Hospital and A/Prof Arthur Conigrave, MMB, Sydney)

The Calcium Sensing Receptor (CaSR) is involved in regulating calcium within the body and is a target for drugs to treat osteoporosis, one of the major health issues facing Australia. We have modelled the interaction of hydrated Ca2+, Mg2+ and Sr2+ ions with the amino acid residues implicated in the CaSR . We have found acidic and very polar residues together with the protein backbone group represent the most likely residues involved in binding. We have used these models to describe the quantitative and qualitative differences in observed in the binding of Ca2+ and Mg2+ ions. Our calculations have enabled us to identify a putative binding site within the extracellular domain of the CaSR.

Putative CaSR Binding site: S147, S170, S171, D190, Y218, G273, S296, E297

Potential binding pocket for cation

 

 

 

 

 

Selected Publications: