7wyg | pdb_00007wyg

Crystal structure of P450BSbeta-L78I/Q85H/G290I variant in complex with palmitic acid.

spinqualitylabelsall models 7wyg, resolution 2.00Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 7wyg is a 2 chain structure with sequence from Bacillus subtilis. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: HEM, MG, PAM, PEG Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function A0A164W6Q6_BACIU Publication Abstract from PubMed Catalytic selective hydroxylation of unactivated aliphatic (sp(3) ) C-H bonds without a directing group represents a formidable task for synthetic chemists. Through directed evolution of P450(BSbeta) hydroxylase, we realize oxyfunctionalization of unactivated C-H bonds in a broad spectrum of aliphatic carboxylic acids with varied chain lengths, functional groups and (hetero-)aromatic moieties in a highly chemo-, regio- and enantioselective fashion (>30 examples, Cbeta/Calpha>20 : 1, >99 % ee). The X-ray structure of the evolved variant, P450(BSbeta) -L78I/Q85H/G290I, in complex with palmitic acid well rationalizes the experimentally observed regio- and enantioselectivity, and also reveals a reduced catalytic pocket volume that accounts for the increased reactivity with smaller substrates. This work showcases the potential of employing a biocatalyst to enable a chemical transformation that is particularly challenging by chemical methods. Biocatalytic Enantioselective beta-Hydroxylation of Unactivated C-H Bonds in Aliphatic Carboxylic Acids.,Zhang K, Yu A, Chu X, Li F, Liu J, Liu L, Bai WJ, He C, Wang X Angew Chem Int Ed Engl. 2022 Jul 11;61(28):e202204290. doi: , 10.1002/anie.202204290. Epub 2022 May 23. PMID:35536725 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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