5iqv | pdb_00005iqv

WelO5 bound to Fe, Cl, 2-oxoglutarate, 12-epifischerindole U, and nitric oxide

spinqualitylabelsall models 5iqv, resolution 2.40Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 5iqv is a 3 chain structure with sequence from Hapalosiphon welwitschii utex 1830. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: 6CU, AKG, CL, FE2, NO Related: 5iqs, 5iqt, 5iqu Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed A 2.4-A-resolution X-ray crystal structure of the carrier-protein-independent halogenase WelO5 in complex with its welwitindolinone precursor substrate, 12-epi-fischerindole U, reveals that the C13 chlorination target is proximal to the anticipated site of the oxo group in a presumptive cis-halo-oxo-iron(IV) (haloferryl) intermediate. Prior study of related halogenases forecasts substrate hydroxylation in this active-site configuration, but X-ray crystallographic verification of C13 halogenation in single crystals mandates that ligand dynamics must reposition the oxygen ligand to enable the observed outcome. S189A WelO5 produces a mixture of halogenation and hydroxylation products, showing that an outer-sphere hydrogen-bonding group orchestrates ligand movements to achieve a configuration that promotes halogen transfer. Structural basis for halogenation by iron- and 2-oxo-glutarate-dependent enzyme WelO5.,Mitchell AJ, Zhu Q, Maggiolo AO, Ananth NR, Hillwig ML, Liu X, Boal AK Nat Chem Biol. 2016 Jun 27. doi: 10.1038/nchembio.2112. PMID:27348090 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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