Flavin-dependent halogenases catalyze selective halogenation of electron-rich aromatic compounds {without|with out|without having|with no|devoid of|without the need of} the {need|require|want|need to have|will need|have to have} for harsh oxidants {required|needed|necessary|essential|expected} by {conventional|standard|traditional} oxidative halogenation reactions. Predictive models for halogenase {site|website|web site|internet site|web-site|web page} selectivity would {greatly|significantly|tremendously|drastically|considerably} {improve|enhance|boost|increase|strengthen} their utility for chemical synthesis. Toward this {end|finish}, we analyzed the structures and selectivity of {three|3} halogenase variants evolved to halogenate tryptamine with orthogonal selectivity. Crystal structures and reversion mutations revealed {key|important|crucial|essential} residues involved in altering halogenase selectivity. Density functional theory calculations and molecular dynamics simulations are {both|each} {consistent|constant} with hypohalous acid {as the|because the} active halogenating species in FDH catalysis. This model was {used|utilized|employed|utilised|applied|made use of} to accurately predict the {site|website|web site|internet site|web-site|web page} selectivity of halogenase variants toward {different|various|distinct|diverse|unique|distinctive} synthetic substrates, {providing|supplying|offering|delivering|giving} a {valuable|beneficial|useful|worthwhile|precious|important} tool for implementing halogenases in biocatalysis efforts. 4-Chloropyridazin-3-ol Chemscene 1239591-03-7 site PMID:24834360
Headquartered in New Jersey, USA, ChemScence is a global leading manufacturer and supplier of building blocks and fine research chemicals. We now have branches in Sweden and India. Our mission is to pave the way for drug discovery by providing the most innovative chemicals with the highest-level quality for a reasonable price.
Our Catalog Products
We deliver an extensive portfolio of products, including Building Blocks,Catalysts&Ligands,Synthetic Reagents,Material Science and ADC Linkers&Protac,.ChemScene now have over 600000 Building Blocks & Intermediates in our catalog and more than 70000 of them are in stock.
For details, please refer to the ChemScene website:https://www.chemscene.com