5d40 | pdb_00005d40

Crystal structure of the 5-selective H176Y mutant of Cytochrome TxtE

spinqualitylabelsall models 5d40, resolution 1.51Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 5d40 is a 2 chain structure. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: CL, GOL, HEM, TRP Related: 5d3u Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed The dynamic motions of protein structural elements, particularly flexible loops, are intimately linked with diverse aspects of enzyme catalysis. Engineering of these loop regions can alter protein stability, substrate binding and even dramatically impact enzyme function. When these flexible regions are unresolvable structurally, computational reconstruction in combination with large-scale molecular dynamics simulations can be used to guide the engineering strategy. Here we present a collaborative approach that consists of both experiment and computation and led to the discovery of a single mutation in the F/G loop of the nitrating cytochrome P450 TxtE that simultaneously controls loop dynamics and completely shifts the enzyme's regioselectivity from the C4 to the C5 position of L-tryptophan. Furthermore, we find that this loop mutation is naturally present in a subset of homologous nitrating P450s and confirm that these uncharacterized enzymes exclusively produce 5-nitro-L-tryptophan, a previously unknown biosynthetic intermediate. Discovery of a regioselectivity switch in nitrating P450s guided by molecular dynamics simulations and Markov models.,Dodani SC, Kiss G, Cahn JK, Su Y, Pande VS, Arnold FH Nat Chem. 2016 May;8(5):419-25. doi: 10.1038/nchem.2474. Epub 2016 Mar 21. PMID:27102675 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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