4mc3 | pdb_00004mc3

Hedycaryol synthase in complex with Nerolidol

spinqualitylabelsall models 4mc3, resolution 1.50Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 4mc3 is a 1 chain structure with sequence from Kitasatospora setae KM-6054. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: 28U Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function HCS_KITSK Catalyzes the conversion of (2E,6E)-farnesyl diphosphate (FPP) into (2Z,6E)-hedycaryol via a 1,11-cyclization. Publication Abstract from PubMed The biosynthesis of terpenes is catalysed by class I and II terpene cyclases. Here we present structural data from a class I hedycaryol synthase in complex with nerolidol, serving as a surrogate for the reaction intermediate nerolidyl diphosphate. This prefolded ligand allows mapping of the active site and hence the identification of a key carbonyl oxygen of Val179, a highly conserved helix break (G1/2) and its corresponding helix dipole. Stabilising the carbocation at the substrate's C1 position, these elements act in concert to catalyse the 1,10 ring closure, thereby exclusively generating the anti-Markovnikov product. The delineation of a general mechanistic scaffold was confirmed by site-specific mutations. This work serves as a basis for understanding carbocation chemistry in enzymatic reactions and should contribute to future application of these enzymes in organic synthesis. Hedycaryol synthase in complex with nerolidol reveals terpene cyclase mechanism.,Baer P, Rabe P, Citron CA, de Oliveira Mann CC, Kaufmann N, Groll M, Dickschat JS Chembiochem. 2014 Jan 24;15(2):213-6. doi: 10.1002/cbic.201300708. Epub 2014 Jan , 7. PMID:24399794 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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