.png){kind=icon}
Return
Dynamic Docking-Assisted Engineering of Hydrolases for Efficient PET Depolymerization
.png){kind=icon}
PRE
AI
DOI：10.1021/acscatal.4c00400.png)
.png){kind=icon}
.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
Poly(ethylene terephthalate) (PET) is the most abundant polyester plastic and is causing serious environmental pollution. Rapid biological depolymerization of PET waste at a large scale requires powerful engineered enzymes with excellent performance. Here, we designed a computational strategy to analyze the ligand affinity energy of enzymes to PET chains by molecular docking with the dynamic protein conformations, named affinity analysis based on dynamic docking (ADD). After three rounds of protein engineering assisted by ADD, we drastically enhanced the PET-depolymerizing activity of leaf-branch-compost cutinase (LCC). The best variant LCC-A2 depolymerized >90% of the pretreated, postconsumer PET waste into corresponding monomers within 3.3 h at 78 C-degrees, and over 99% of the products was terminal depolymerization products (terephthalic acid and ethylene glycol), representing the fastest PET depolymerization rate reported to date in the bioreactor under optimal condition. Structural analysis revealed interesting features that improved the ligand affinity and catalytic performance. In conclusion, the proposed strategy and engineered variants represent a substantial advancement of the biological circular economy for PET.
Keywords:
molecular dynamicssimulation
molecular docking
poly(ethylene terephthalate)(PET)
biodepolymerization
specific ligand interaction
affinity energy
Journal
IF:
13.1
Papers:
1.6W
Citations:
15.0W
Organization
Cited Papers
Analytical methods for the investigation of enzyme-catalyzed degradation of polyethylene terephthalate.png)
FEBS JOURNAL
OAAI
FEBS JOURNALIF4.2
OAAIShareSaveThree-directional engineering of IsPETase with enhanced protein yield, activity, and durability
PREAI
ShareSaveThe use of differential scanning fluorimetry to detect ligand interactions that promote protein stabilityNATURE PROTOCOLS
NATURE PROTOCOLSIF16
PREAI
ShareSaveShareSaveEpigenetic mechanisms of drug resistance: drug-induced DNA hypermethylation and drug resistance.
OAAI
OAAIShareSave
View more