7bql

The crystal structure of PdxI complex with the Alder-ene adduct

spinqualitylabelsall models 7bql, resolution 2.40Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 7bql is a 2 chain structure with sequence from Aspergillus bombycis. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 2.396Å Ligands: F5F, PEG Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function A0A1F8A906_9EURO Publication Abstract from PubMed An ongoing challenge in chemical research is to design catalysts that select the outcomes of the reactions of complex molecules. Chemists rely on organocatalysts or transition metal catalysts to control stereoselectivity, regioselectivity and periselectivity (selectivity among possible pericyclic reactions). Nature achieves these types of selectivity with a variety of enzymes such as the recently discovered pericyclases-a family of enzymes that catalyse pericyclic reactions(1). Most characterized enzymatic pericyclic reactions have been cycloadditions, and it has been difficult to rationalize how the observed selectivities are achieved(2-13). Here we report the discovery of two homologous groups of pericyclases that catalyse distinct reactions: one group catalyses an Alder-ene reaction that was, to our knowledge, previously unknown in biology; the second catalyses a stereoselective hetero-Diels-Alder reaction. Guided by computational studies, we have rationalized the observed differences in reactivities and designed mutant enzymes that reverse periselectivities from Alder-ene to hetero-Diels-Alder and vice versa. A combination of in vitro biochemical characterizations, computational studies, enzyme co-crystal structures, and mutational studies illustrate how high regioselectivity and periselectivity are achieved in nearly identical active sites. An enzymatic Alder-ene reaction.,Ohashi M, Jamieson CS, Cai Y, Tan D, Kanayama D, Tang MC, Anthony SM, Chari JV, Barber JS, Picazo E, Kakule TB, Cao S, Garg NK, Zhou J, Houk KN, Tang Y Nature. 2020 Oct;586(7827):64-69. doi: 10.1038/s41586-020-2743-5. Epub 2020 Sep, 30. PMID:32999480 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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