9fd8 | pdb_00009fd8

Re-engineered peroxygenase variant of 2-deoxy-D-ribose-5-phosphate aldolase, Schiff-base complex with 4-chloro-cinnamaldehyde

spinqualitylabelsall models 9fd8, resolution 1.58Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 9fd8 is a 2 chain structure with sequence from Escherichia coli. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.58Å Ligands: A1ICA, GOL Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function DEOC_ECOLC Catalyzes a reversible aldol reaction between acetaldehyde and D-glyceraldehyde 3-phosphate to generate 2-deoxy-D-ribose 5-phosphate. Publication Abstract from PubMed The enzyme 2-deoxy-D-ribose-5-phosphate aldolase (DERA) naturally catalyzes the reversible aldol addition between acetaldehyde and D-glyceraldehyde-3-phosphate to yield 2-deoxy-D-ribose-5-phosphate. Herein we describe the redesign of DERA into a proficient non-natural peroxygenase that promotes the asymmetric epoxidation of various alpha,beta-unsaturated aldehydes. This repurposed aldolase, named DERA-EP, is able to utilize H(2)O(2) to accomplish both anti- and syn-selective epoxidations of various alpha,beta-unsaturated aldehydes to give the corresponding epoxides with moderate to high diastereoselectivity (diastereomeric ratio up to 99 : 1) and excellent enantioselectivity (enantiomeric ratio up to 99 : 1). Crystallographic analysis of DERA-EP in a substrate-free and substrate-bound state provides a structural context for the evolved activity, a clear explanation for the high enantioselectivity, and compelling evidence for catalysis via enzyme-bound iminium ion intermediates. The unprecedented anti-selectivity of DERA-EP with multiple alpha,beta-unsaturated aldehydes is complementary to the syn-selectivity of previously reported enzyme-, metal- and organo-catalysts, making DERA-EP an attractive new asset to the toolbox of epoxidation catalysts. Engineering 2-Deoxy-D-ribose-5-phosphate Aldolase for anti- and syn-Selective Epoxidations of alpha,beta-Unsaturated Aldehydes.,Zhou H, Kunzendorf A, Xu G, Frietema HOT, Thunnissen AWH, Poelarends GJ Angew Chem Int Ed Engl. 2025 Feb 24:e202503054. doi: 10.1002/anie.202503054. PMID:39993220 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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