Official Project Description
In this project we simulate the protein Phosphoglycerate kinase (PGK), a vital component in cell metabolism (specifically glycolysis, the processing of sugar into ATP for the cell).
PGK catalyzes the conversion of 1,3 bisphosphoglycerate to 3-phosphoglycerate generating one molecule of ATP in the process.
While the biochemical activity of PGK has been long understoon, how this process is achieved from a structural perspective is less well known. PGK deficiencies lead to hemolytic anemia and myopathy, over-expression has been linked to a variety of cancers, and PGK can metabolize a variety of different drugs.
We hope that simulations of PGK will lead to a better understanding of how PGK completes these essential catalytic activities. Our experimental collaborators have identified major shifts in PGK conformations as a function of the ligands (small molecules) bound to PGK.
In 18224, we simulate PGK in the unbound state.
In 18225, we simulate PGK with one of it's products (ADP) bound.
In 18226, we simulate PGK with one of it's substrates (ATP) bound.