Programme

P.54 -- Poster, VCTP-47

Date: Thursday, 4 August 2022

Time: 08:30 - 10:00

Indentifying the key sites for the thermal stability of glucose-6-phosphate dehydrogenase from a structure-based model

Nhung T. T. Nguyen and Trinh Xuan Hoang

Institute of Physics, Vietnam Academy of Science and Technology

Glucose-6-phosphate dehydrogenase (G6PD) is an enzyme which catalyzes the oxidation of G6P and the reduction of NADP+ to NADPH in the pentose phosphate pathway. The NADPH generation through this metabolic pathway in red blood cells is crucial in protecting the red cells against oxidative damage. The deficiency of G6PD may lead to red blood cell breakdown causing hemolytic anemia. G6PD deficiency is genetically inherited and is known as the most common enzymopathy, affecting ~5% of the world population. The activity of G6PD has been shown to correlate with its thermal stability. In this study, we investigate the thermal stability of G6PD by using molecular dynamics simulations with a coarse-grained structure-based model. We identify the key sites defined as the positions in the amino acid sequence that have the largest contributions to the specific heat of the enzyme. It is shown that a statistically significant fraction of these key sites are linked to point mutations associated with G6PD deficiency.

Presenter: Trinh Xuan Hoang