Cellulose synthase (CESA) is an enzyme that polymerizes glucose into cellulose which is a principal component of plant cell walls and lignocellulosic biomass. Despite the importance of plant cellulose to nature and industry, we have little understanding of the 3D structure of proteins required for plant cellulose biosynthesis and the mechanism of how CESA produces cellulose is not completely understood. In this talk, we will show how computational models can facilitate better understanding of the CESA function and the assembly of CESAs into cellulose synthesis complex (CSC). We used a combination of de-novo, ab-initio, partial homology modeling and molecular dynamics simulations to predict an all-atom 3D structural model of cotton CESAs protein structure. Using our 3D model we were able to design new experiments and shed light on the specific roles of various conserved regions of plant CESA, such as regions unique to plant CESA and Zn-finger. Moreover, we predicted how CESAs can assemble into CSC complex and show possible formation of oligomeric assemblies from dimers to hexamers. Our 3D model of cellulose synthase complex suggests that each rosette lobe preferably contains a trimer of CESA producing 18 cellulose chains per CSC and allows for exploration and testing of the structure-to-function relationship of CESAs.

All-atom structural model of plant cellulose synthase and cellulose synthase complex

255th National Meeting (2018)

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