6ly4: Difference between revisions
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The | ==The crystal structure of the BM3 mutant LG-23 in complex with testosterone== | ||
<StructureSection load='6ly4' size='340' side='right'caption='[[6ly4]], [[Resolution|resolution]] 1.68Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6LY4 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6LY4 FirstGlance]. <br> | |||
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.68Å</td></tr> | |||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=IMD:IMIDAZOLE'>IMD</scene>, <scene name='pdbligand=TES:TESTOSTERONE'>TES</scene></td></tr> | |||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=6ly4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6ly4 OCA], [https://pdbe.org/6ly4 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6ly4 RCSB], [https://www.ebi.ac.uk/pdbsum/6ly4 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6ly4 ProSAT]</span></td></tr> | |||
</table> | |||
<div style="background-color:#fffaf0;"> | |||
== 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<ref>PMID:32243054</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </div> | ||
<div class="pdbe-citations 6ly4" style="background-color:#fffaf0;"></div> | |||
==See Also== | |||
*[[Cytochrome P450 3D structures|Cytochrome P450 3D structures]] | |||
== References == | |||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Large Structures]] | |||
[[Category: Chen J]] | |||
[[Category: Li A]] | |||
[[Category: Peng Y]] | |||
[[Category: ReetZ MT]] | |||
[[Category: Zhou J]] | |||
Latest revision as of 13:28, 13 August 2026
The crystal structure of the BM3 mutant LG-23 in complex with testosterone
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