da Costa_2021_Proteins__

Reference

Title : Assessment of the PETase conformational changes induced by poly(ethylene terephthalate) binding - da Costa_2021_Proteins__
Author(s) : da Costa CHS , Dos Santos AM , Alves CN , Marti S , Moliner V , Santana K , Lameira J
Ref : Proteins , : , 2021
Abstract :

Recently, a bacterium strain of Ideonella sakaiensis was identified with the uncommon ability to degrade the poly(ethylene terephthalate) (PET). The PETase from I. sakaiensis strain 201-F6 (IsPETase) catalyzes the hydrolysis of PET converting it to mono(2-hydroxyethyl) terephthalic acid (MHET), bis(2-hydroxyethyl)-TPA (BHET), and terephthalic acid (TPA). Despite the potential of this enzyme for mitigation or elimination of environmental contaminants, one of the limitations of the use of IsPETase for PET degradation is the fact that it acts only at moderate temperature due to its low thermal stability. Besides, molecular details of the main interactions of PET in the active site of IsPETase remain unclear. Herein, molecular docking and molecular dynamics (MD) simulations were applied to analyze structural changes of IsPETase induced by PET binding. Results from the essential dynamics revealed that the beta1-beta2 connecting loop is very flexible. This loop is located far from the active site of IsPETase and we suggest that it can be considered for mutagenesis to increase the thermal stability of IsPETase. The free energy landscape (FEL) demonstrates that the main change in the transition between the unbound to the bound state is associated with the beta7-alpha5 connecting loop, where the catalytic residue Asp206 is located. Overall, the present study provides insights into the molecular binding mechanism of PET into the IsPETase structure and a computational strategy for mapping flexible regions of this enzyme, which can be useful for the engineering of more efficient enzymes for recycling plastic polymers using biological systems.

PubMedSearch : da Costa_2021_Proteins__
PubMedID: 34075621
Gene_locus related to this paper: idesa-peth

Related information

Citations formats

da Costa CHS, Dos Santos AM, Alves CN, Marti S, Moliner V, Santana K, Lameira J (2021)
Assessment of the PETase conformational changes induced by poly(ethylene terephthalate) binding
Proteins :

da Costa CHS, Dos Santos AM, Alves CN, Marti S, Moliner V, Santana K, Lameira J (2021)
Proteins :