6ly4

The crystal structure of the BM3 mutant LG-23 in complex with testosterone

spinqualitylabelsall models 6ly4, resolution 1.68Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.68Å Ligands: EDO, HEM, IMD, TES Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed Steroidal C7beta alcohols and their respective esters have shown significant promise as neuroprotective and anti-inflammatory agents to treat chronic neuronal damage like stroke, brain trauma and cerebral ischemia. Since position C7 is spatially far away from any functional groups that could direct C-H activation, these transformations are not readily possible using modern synthetic organic techniques. We report P450-BM3 mutants that catalyze the oxidative hydroxylation of six different steroids with pronounced C7-regio- and beta-stereoselectivity as well as high activity. These challenging transformations were achieved by a focused mutagenesis strategy and application of a novel technology for protein library construction based on DNA assembly and USER (Uracil-Specific Excision Reagent) cloning. Upscaling reactions enabled the purification of the respective steroidal alcohols in moderate to excellent yields. The high-resolution X-ray structure and molecular dynamics simulations of the best mutant unveil the origin of regio- and stereoselectivity. Regio- and Stereoselective Steroid Hydroxylation at the C7-Position by Cytochrome P450 Monooxygenase Mutants.,Li A, Acevedo-Rocha CG, D'Amore L, Chen J, Peng Y, Garcia-Borras M, Gao C, Zhu J, Rickerby H, Osuna S, Zhou J, Reetz MT Angew Chem Int Ed Engl. 2020 Apr 3. doi: 10.1002/anie.202003139. PMID:32243054 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Cytochrome P450 3D structures

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