7b7h

The glucuronoyl esterase OtCE15A R268A variant from Opitutus terrae in complex with, and covalently linked to, D-glucuronate

spinqualitylabelsall models 7b7h, resolution 1.80Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 7b7h is a 1 chain structure with sequence from Opitutus terrae PB90-1. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.8Å Ligands: DMS, EDO, GCU, GLY, NA Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function B1ZMF4_OPITP Publication Abstract from PubMed Glucuronoyl esterases (GEs) are alpha/beta serine hydrolases and a relatively new addition in the toolbox to reduce the recalcitrance of lignocellulose, the biggest obstacle in cost-effective utilization of this important renewable resource. While biochemical and structural characterization of GEs have progressed greatly recently, there have yet been no mechanistic studies shedding light onto the rate-limiting steps relevant for biomass conversion. The bacterial GE OtCE15A possesses a classical yet distinctive catalytic machinery, with easily identifiable catalytic Ser/His completed by two acidic residues (Glu and Asp) rather than one as in the classical triad, and an Arg side chain participating in the oxyanion hole. By QM/MM calculations, we identified deacylation as the decisive step in catalysis, and quantified the role of Asp, Glu and Arg, showing the latter to be particularly important. The results agree well with experimental and structural data. We further calculated the free-energy barrier of post-catalysis dissociation from a complex natural substrate, suggesting that in industrial settings non-catalytic processes may constitute the rate-limiting step, and pointing to future directions for enzyme engineering in biomass utilization. Mechanism and biomass association of glucuronoyl esterase: an alpha/beta hydrolase with potential in biomass conversion.,Zong Z, Mazurkewich S, Pereira CS, Fu H, Cai W, Shao X, Skaf MS, Larsbrink J, Lo Leggio L Nat Commun. 2022 Mar 18;13(1):1449. doi: 10.1038/s41467-022-28938-w. PMID:35304453 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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