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Human DPP III - Keap1 interactions (CROSBI ID 676405)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | domaća recenzija

Tomin, Marko ; Tomić, Sanja Human DPP III - Keap1 interactions // Computational Chemistry Day 2019 Book of Abstracts. Zagreb: Prirodoslovno-matematički fakultet Sveučilišta u Zagrebu, 2019. str. 24-24

Podaci o odgovornosti

Tomin, Marko ; Tomić, Sanja

engleski

Human DPP III - Keap1 interactions

Kelch-like ECH associated protein 1 (Keap1) is a cellular sensor for oxidative stress and a negative regulator of the nuclear erythroid 2–related factor 2 (Nrf2). A cytosolic metallopeptidase dipeptidyl peptidase III (DPP III) has been shown to interact with the Kelch domain of Keap1 via the ETGE motif located in a flexible loop belonging to the upper domain. Using the previously developed models of the DPP III -Keap1 complex, we are trying to identify the conformation of the ETGE-containing loop in the complex, as well as the work required to achieve the active conformation for Keap1 binding.Although the DPP III -Keap1 interaction through the conserved ETGE motif has been experimentally confirmed [4], the extensive MD simulations of the human DPP suggest that the loop is attached to the upper domain of DPP III at all times. In order to quantify the thermodynamic barrier and the work required for the loop translocation, as well as the subsequent complex formation, we have used steered MD simulations, adaptive steered MD simulations and conventional MD simulations in conjunction with the MM-PBSA energy calculations.

Dipeptidyl peptidase III ; DPP III ; molecular dynamics ; protein-protein interactions

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Podaci o prilogu

24-24.

2019.

objavljeno

Podaci o matičnoj publikaciji

Computational Chemistry Day 2019 Book of Abstracts

Zagreb: Prirodoslovno-matematički fakultet Sveučilišta u Zagrebu

978-953-6076-51-2

Podaci o skupu

Computational Chemistry Day 2019

poster

11.05.2019-11.05.2019

Zagreb, Hrvatska

Povezanost rada

Kemija