9j0h

The crystal structure of styrene monooxygenase StyA from Streptomyces vilmorinianum

spinqualitylabelsall models 9j0h, resolution 2.86Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 9j0h is a 7 chain structure with sequence from Streptomyces. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 2.86Å Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed Group E flavoprotein monooxygenases (GEMs) are well-known for catalyzing enantioselective epoxidation reactions. However, engineering their enantioselectivity remains a significant challenge, largely due to a limited understanding of the underlying mechanisms. Among these enzymes, (R)-selective styrene monooxygenases ((R)-SMOs) stand out due to their unusual enantio-switch behavior when catalyzing the reactions of p-substituted styrenes. This unique property provides an exceptional opportunity to investigate the enantiocontrol mechanisms within GEMs. In this study, we resolved the first crystal structure of an (R)-SMO, SeStyA, derived from Streptomyces. By integrating this structural information with molecular docking and molecular dynamics (MD) simulations, we identified four key residues critical to enantiodivergency: two distal residues (S178 and A219) and two proximal residues (A59 and A312). Strikingly, a "tug-of-war" mechanism was revealed through saturation mutagenesis, wherein the side-chain sizes of proximal and distal residues exerted opposing influences on enantioselectivity at the C=C bond. Leveraging this mechanistic insight, we successfully engineered SMOs with excellent (R)- or (S)-enantioselectivity. Structural and Mechanistic Insight into the Enantioselectivity of (R)-Selective Styrene Monooxygenases: A Tug-of-War between Proximal and Distal Residues.,Li ZP, Wang L, Liu Y, Pei XQ, Fatmi MQ, Shen Z, Zhao J, Lin H, Zhou J, Wu ZL Angew Chem Int Ed Engl. 2025 Feb 14:e202423117. doi: 10.1002/anie.202423117. PMID:39950369 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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