OCA at 07:49, 3 October 2018

2018-10-03T07:49:50Z

←Older revision		Revision as of 07:49, 3 October 2018
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-	'''Unreleased structure'''

-	~~The entry~~ 6ewe is ~~ON HOLD until Paper~~ Publication	+	==Crystal structure of BCII Metallo-beta-lactamase in complex with DZ-308==
		+	<StructureSection load='6ewe' size='340' side='right' caption='[[6ewe]], [[Resolution\|resolution]] 1.46Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[6ewe]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6EWE OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6EWE FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=C0W:(~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic+acid'>C0W</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
		+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[6eum\|6eum]], [[5jmx\|5jmx]]</td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Beta-lactamase Beta-lactamase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.5.2.6 3.5.2.6] </span></td></tr>
		+	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6ewe FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6ewe OCA], [http://pdbe.org/6ewe PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6ewe RCSB], [http://www.ebi.ac.uk/pdbsum/6ewe PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6ewe ProSAT]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/BLA2_BACCE BLA2_BACCE]] Can hydrolyze carbapenem compounds.
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Metallo-beta-lactamases (MBLs) enable bacterial resistance to almost all classes of beta-lactam antibiotics. We report studies on enethiol containing MBL inhibitors, which were prepared by rhodanine hydrolysis. The enethiols inhibit MBLs from different subclasses. Crystallographic analyses reveal that the enethiol sulphur displaces the di-Zn(II) ion bridging 'hydrolytic' water. In some, but not all, cases biophysical analyses provide evidence that rhodanine/enethiol inhibition involves formation of a ternary MBL enethiol rhodanine complex. The results demonstrate how low molecular weight active site Zn(II) chelating compounds can inhibit a range of clinically relevant MBLs and provide additional evidence for the potential of rhodanines to be hydrolysed to potent inhibitors of MBL protein fold and, maybe, other metallo-enzymes, perhaps contributing to the complex biological effects of rhodanines. The results imply that any medicinal chemistry studies employing rhodanines (and related scaffolds) as inhibitors should as a matter of course include testing of their hydrolysis products.

-	~~Authors: Stepanovs~~, D., ~~McDonough~~, ~~M.A.~~, ~~Schofield~~, C~~.J.~~, ~~Zhang~~, D., ~~El-Husseiny~~, A., ~~Brem~~, J.	+	Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases.,Zhang D, Markoulides MS, Stepanovs D, Rydzik AM, El-Hussein A, Bon C, Kamps JJAG, Umland KD, Collins PM, Cahill ST, Wang DY, von Delft F, Brem J, McDonough MA, Schofield CJ Bioorg Med Chem. 2018 Jul 15;26(11):2928-2936. doi: 10.1016/j.bmc.2018.02.043., Epub 2018 Feb 23. PMID:29655609<ref>PMID:29655609</ref>

-	~~Description: Crystal structure~~ of ~~BCII Metallo~~-~~beta~~-~~lactamase in complex with DZ-308~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	~~[[Category~~: ~~Unreleased Structures]]~~	+	</div>
-	~~[[Category: Mcdonough, M.A]]~~	+	<div class="pdbe-citations 6ewe" style="background-color:#fffaf0;"></div>
-	[[Category: ~~Zhang, D~~]]	+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Beta-lactamase]]
	[[Category: Brem, J]]		[[Category: Brem, J]]
	[[Category: El-Husseiny, A]]		[[Category: El-Husseiny, A]]
		+	[[Category: McDonough, M A]]
		+	[[Category: Schofield, C J]]
	[[Category: Stepanovs, D]]		[[Category: Stepanovs, D]]
-	[[Category: ~~Schofield~~, ~~C.J~~]]	+	[[Category: Zhang, D]]
		+	[[Category: Antimicrobial resistance]]
		+	[[Category: Hydrolase]]
		+	[[Category: Inhibitor]]
		+	[[Category: Metallo beta lactamase]]

OCA: Protected "6ewe" [edit=sysop:move=sysop]

2017-11-15T06:29:16Z

Protected "6ewe" [edit=sysop:move=sysop]

←Older revision

Revision as of 06:29, 15 November 2017

OCA: New page: '''Unreleased structure''' The entry 6ewe is ON HOLD until Paper Publication Authors: Stepanovs, D., McDonough, M.A., Schofield, C.J., Zhang, D., El-Husseiny, A., Brem, J. Description:...

2017-11-15T06:29:15Z

New page: '''Unreleased structure''' The entry 6ewe is ON HOLD until Paper Publication Authors: Stepanovs, D., McDonough, M.A., Schofield, C.J., Zhang, D., El-Husseiny, A., Brem, J. Description:...

New page

'''Unreleased structure'''

The entry 6ewe is ON HOLD until Paper Publication

Authors: Stepanovs, D., McDonough, M.A., Schofield, C.J., Zhang, D., El-Husseiny, A., Brem, J.

Description: Crystal structure of BCII Metallo-beta-lactamase in complex with DZ-308
[[Category: Unreleased Structures]]
[[Category: Mcdonough, M.A]]
[[Category: Zhang, D]]
[[Category: Brem, J]]
[[Category: El-Husseiny, A]]
[[Category: Stepanovs, D]]
[[Category: Schofield, C.J]]

6ewe - Revision history

OCA at 07:49, 3 October 2018

OCA: Protected "6ewe" [edit=sysop:move=sysop]

OCA: New page: '''Unreleased structure''' The entry 6ewe is ON HOLD until Paper Publication Authors: Stepanovs, D., McDonough, M.A., Schofield, C.J., Zhang, D., El-Husseiny, A., Brem, J. Description:...