View source for 8hfj


==Crystal Structure of CbAR mutant (H162F) in complex with NADP+ and a bulky 1,3-cyclodiketone==
<StructureSection load='8hfj' size='340' side='right'caption='[[8hfj]], [[Resolution|resolution]] 2.75&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[8hfj]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Cercospora_sojina Cercospora sojina]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=8HFJ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8HFJ 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]] 2.75&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=L7Z:2-methyl-2-[(4-methylphenyl)methyl]cyclopentane-1,3-dione'>L7Z</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</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=8hfj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8hfj OCA], [https://pdbe.org/8hfj PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8hfj RCSB], [https://www.ebi.ac.uk/pdbsum/8hfj PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8hfj ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/A0A2G5I2X5_CERBT A0A2G5I2X5_CERBT] 
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Asymmetric reduction of prochiral ketones, particularly, reductive desymmetrization of 2,2-disubstituted prochiral 1,3-cyclodiketones to produce enantiopure chiral alcohols is challenging. Herein, an anthrol reductase CbAR with the ability to accommodate diverse bulky substrates, like emodin, for asymmetric reduction is identified. We firstly solve crystal structures of CbAR and CbAR-Emodin complex. It reveals that Tyr210 is critical for emodin recognition and binding, as it forms a hydrogen-bond interaction with His162 and pi-pi stacking interactions with emodin. This ensures the correct orientation for the stereoselectivity. Then, through structure-guided engineering, variant CbAR-H162F can convert various 2,2-disubstituted 1,3-cyclodiketones and alpha-haloacetophenones to optically pure (2S, 3S)-ketols and (R)-beta-halohydrins, respectively. More importantly, their stereoselectivity mechanisms are also well explained by the respective crystal structures of CbAR-H162F-substrate complex. Therefore, this study demonstrates that an in-depth understanding of catalytic mechanism is valuable for exploiting the promiscuity of anthrol reductases to prepare diverse enantiopure chiral alcohols.

Structural analysis of an anthrol reductase inspires enantioselective synthesis of enantiopure hydroxycycloketones and beta-halohydrins.,Hou X, Xu H, Yuan Z, Deng Z, Fu K, Gao Y, Liu C, Zhang Y, Rao Y Nat Commun. 2023 Jan 21;14(1):353. doi: 10.1038/s41467-023-36064-4. PMID:36681664<ref>PMID:36681664</ref>

From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 8hfj" style="background-color:#fffaf0;"></div>
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Cercospora sojina]]
[[Category: Large Structures]]
[[Category: Hou XD]]
[[Category: Rao YJ]]
[[Category: Yin DJ]]