View source for 8hoj


==Crystal structure of UGT71AP2 in complex with UDP==
<StructureSection load='8hoj' size='340' side='right'caption='[[8hoj]], [[Resolution|resolution]] 2.90&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[8hoj]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Scutellaria_baicalensis Scutellaria baicalensis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=8HOJ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8HOJ 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]] 2.9&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=UDP:URIDINE-5-DIPHOSPHATE'>UDP</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=8hoj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8hoj OCA], [https://pdbe.org/8hoj PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8hoj RCSB], [https://www.ebi.ac.uk/pdbsum/8hoj PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8hoj ProSAT]</span></td></tr>
</table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Glycosylation is an important post-modification reaction in plant secondary metabolism, and contributes to structural diversity of bioactive natural products. In plants, glycosylation is usually catalyzed by UDP-glycosyltransferases. Flavonoid 2'-O-glycosides are rare glycosides. However, no UGTs have been reported, thus far, to specifically catalyze 2'-O-glycosylation of flavonoids. In this work, UGT71AP2 was identified from the medicinal plant Scutellaria baicalensis as the first flavonoid 2'-O-glycosyltransferase. It could preferentially transfer a glycosyl moiety to 2'-hydroxy of at least nine flavonoids to yield six new compounds. Some of the 2'-O-glycosides showed noticeable inhibitory activities against cyclooxygenase 2. The crystal structure of UGT71AP2 (2.15 A) was solved, and mechanisms of its regio-selectivity was interpreted by pK (a) calculations, molecular docking, MD simulation, MM/GBSA binding free energy, QM/MM, and hydrogenâdeuterium exchange mass spectrometry analysis. Through structure-guided rational design, we obtained the L138T/V179D/M180T mutant with remarkably enhanced regio-selectivity (the ratio of 7-O-glycosylation byproducts decreased from 48% to 4%) and catalytic efficiency of 2'-O-glycosylation (k (cat)/K (m), 0.23 L/(s.mumol), 12-fold higher than the native). Moreover, UGT71AP2 also possesses moderate UDP-dependent de-glycosylation activity, and is a dual function glycosyltransferase. This work provides an efficient biocatalyst and sets a good example for protein engineering to optimize enzyme catalytic features through rational design.

Functional characterization, structural basis, and protein engineering of a rare flavonoid 2'-O-glycosyltransferase from Scutellaria baicalensis.,Wang Z, Du X, Ye G, Wang H, Liu Y, Liu C, Li F, Agren H, Zhou Y, Li J, He C, Guo DA, Ye M Acta Pharm Sin B. 2024 Aug;14(8):3746-3759. doi: 10.1016/j.apsb.2024.04.001. Epub , 2024 Apr 5. PMID:39220864<ref>PMID:39220864</ref>

From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 8hoj" style="background-color:#fffaf0;"></div>
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Large Structures]]
[[Category: Scutellaria baicalensis]]
[[Category: He C]]
[[Category: Li F]]
[[Category: Qiao X]]
[[Category: Wang ZL]]
[[Category: Ye M]]