6jz3: Difference between revisions
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==b-glucuronidase from Ruminococcus gnavus in complex with uronic deoxynojirimycin== | ==b-glucuronidase from Ruminococcus gnavus in complex with uronic deoxynojirimycin== | ||
<StructureSection load='6jz3' size='340' side='right'caption='[[6jz3]]' scene=''> | <StructureSection load='6jz3' size='340' side='right'caption='[[6jz3]], [[Resolution|resolution]] 1.50Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6JZ3 OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6JZ3 FirstGlance]. <br> | <table><tr><td colspan='2'>[[6jz3]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Atcc_29149 Atcc 29149]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6JZ3 OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6JZ3 FirstGlance]. <br> | ||
</td></tr><tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=6jz3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6jz3 OCA], [http://pdbe.org/6jz3 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6jz3 RCSB], [http://www.ebi.ac.uk/pdbsum/6jz3 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6jz3 ProSAT]</span></td></tr> | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CN0:(2~{S},3~{R},4~{R},5~{S})-3,4,5-tris(oxidanyl)piperidine-2-carboxylic+acid'>CN0</scene>, <scene name='pdbligand=MRD:(4R)-2-METHYLPENTANE-2,4-DIOL'>MRD</scene></td></tr> | ||
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">uidA ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=33038 ATCC 29149])</td></tr> | |||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=6jz3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6jz3 OCA], [http://pdbe.org/6jz3 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6jz3 RCSB], [http://www.ebi.ac.uk/pdbsum/6jz3 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6jz3 ProSAT]</span></td></tr> | |||
</table> | </table> | ||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
Selective inhibitors of gut bacterial beta-glucuronidases (GUSs) are of particular interest in the prevention of xenobiotic-induced toxicities. This study reports the first structure-activity relationships on potency and selectivity of several iminocyclitols (2-7) for the GUSs. Complex structures of Ruminococcus gnavus GUS with 2-7 explained how charge, conformation, and substituent of iminocyclitols affect their potency and selectivity. N1 of uronic isofagomine (2) made strong electrostatic interactions with two catalytic glutamates of GUSs, resulting in the most potent inhibition (Ki >/= 11 nM). C6-propyl analogue of 2 (6) displayed 700-fold selectivity for opportunistic bacterial GUSs (Ki = 74 nM for E. coli GUS and 51.8 muM for RgGUS). In comparison with 2, there was 200-fold enhancement in the selectivity, which was attributed to differential interactions between the propyl group and loop 5 residues of the GUSs. The results provide useful insights to develop potent and selective inhibitors for undesired GUSs. | |||
Substituent Position of Iminocyclitols Determines the Potency and Selectivity for Gut Microbial Xenobiotic-Reactivating Enzymes.,Dashnyam P, Lin HY, Chen CY, Gao S, Yeh LF, Hsieh WC, Tu Z, Lin CH J Med Chem. 2020 May 14;63(9):4617-4627. doi: 10.1021/acs.jmedchem.9b01918. Epub , 2020 Mar 9. PMID:32105467<ref>PMID:32105467</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
</div> | |||
<div class="pdbe-citations 6jz3" style="background-color:#fffaf0;"></div> | |||
== References == | |||
<references/> | |||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: Atcc 29149]] | |||
[[Category: Large Structures]] | [[Category: Large Structures]] | ||
[[Category: Dashnyam P]] | [[Category: Dashnyam, P]] | ||
[[Category: Lin | [[Category: Lin, H Y]] | ||
[[Category: B-glucuronidase]] | |||
[[Category: Hydrolase]] | |||