6tmc - Revision history

OCA at 13:05, 24 January 2024

2024-01-24T13:05:18Z

←Older revision		Revision as of 13:05, 24 January 2024
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-	==VIM-~~1_1dh~~-Triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-beta-lactamases==	+	==VIM-2_1dh-Triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-beta-lactamases==
	<StructureSection load='6tmc' size='340' side='right'caption='[[6tmc]], [[Resolution\|resolution]] 1.40Å' scene=''>		<StructureSection load='6tmc' size='340' side='right'caption='[[6tmc]], [[Resolution\|resolution]] 1.40Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6tmc]] is a 1 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~"bacillus_aeruginosus"_(schroeter_1872)_trevisan_1885 "bacillus aeruginosus" (schroeter 1872) trevisan 1885~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6TMC OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://proteopedia.org/fgij/fg.htm?mol=6TMC FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6tmc]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Pseudomonas_aeruginosa Pseudomonas aeruginosa]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6TMC OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6TMC FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=IOD:IODIDE+ION'>IOD</scene>, <scene name='pdbligand=NL5:4-[2-(phenylsulfonyl)ethyl]-5-(propan-2-yloxymethyl)-1~{H}-1,2,3-triazole'>NL5</scene>, <scene name='pdbligand=OH:HYDROXIDE+ION'>OH</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene>~~</td></tr>~~	+	</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models\|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution\|Resolution]] 1.4Å</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">blaVIM-2, bla vim-2, bla-VIM-2, blasVIM-2, blaVIM2, blm, VIM-2, vim-2, PAERUG_P32_London_17_VIM_2_10_11_06255 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=287 "Bacillus aeruginosus" (Schroeter 1872) Trevisan 1885])</td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=IOD:IODIDE+ION'>IOD</scene>, <scene name='pdbligand=NL5:4-[2-(phenylsulfonyl)ethyl]-5-(propan-2-yloxymethyl)-1~{H}-1,2,3-triazole'>NL5</scene>, <scene name='pdbligand=OH:HYDROXIDE+ION'>OH</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></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=6tmc FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6tmc OCA], [~~http~~://pdbe.org/6tmc PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=6tmc RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/6tmc PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=6tmc ProSAT]</span></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=6tmc FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6tmc OCA], [https://pdbe.org/6tmc PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6tmc RCSB], [https://www.ebi.ac.uk/pdbsum/6tmc PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6tmc ProSAT]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/Q9K2N0_PSEAI Q9K2N0_PSEAI]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 22:		Line 24:
	</StructureSection>		</StructureSection>
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: ~~Christopeit, T~~]]	+	[[Category: Pseudomonas aeruginosa]]
-	[[Category: ~~Leiros, H K.S~~]]	+	[[Category: Christopeit T]]
-	[[Category: ~~Antibiotic]]~~	+	[[Category: Leiros H-KS]]
-	~~[[Category: Crystal structure]]~~	+
-	~~[[Category: Inhibition property]]~~	+
-	~~[[Category: Metallo-beta-lactamase inhibitor]]~~	+
-	~~[[Category: Nh~~-~~triazole~~]]	+

OCA at 07:04, 2 September 2020

2020-09-02T07:04:03Z

←Older revision		Revision as of 07:04, 2 September 2020
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-	==VIM-~~2_1ei~~-. Triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-beta-lactamases==	+	==VIM-1_1dh-Triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-beta-lactamases==
-	<StructureSection load='6tmc' size='340' side='right'caption='[[6tmc]]' scene=''>	+	<StructureSection load='6tmc' size='340' side='right'caption='[[6tmc]], [[Resolution\|resolution]] 1.40Å' 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=6TMC OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6TMC FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6tmc]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/"bacillus_aeruginosus"_(schroeter_1872)_trevisan_1885 "bacillus aeruginosus" (schroeter 1872) trevisan 1885]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6TMC OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6TMC 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=6tmc FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6tmc OCA], [http://pdbe.org/6tmc PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6tmc RCSB], [http://www.ebi.ac.uk/pdbsum/6tmc PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6tmc 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=IOD:IODIDE+ION'>IOD</scene>, <scene name='pdbligand=NL5:4-[2-(phenylsulfonyl)ethyl]-5-(propan-2-yloxymethyl)-1~{H}-1,2,3-triazole'>NL5</scene>, <scene name='pdbligand=OH:HYDROXIDE+ION'>OH</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">blaVIM-2, bla vim-2, bla-VIM-2, blasVIM-2, blaVIM2, blm, VIM-2, vim-2, PAERUG_P32_London_17_VIM_2_10_11_06255 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=287 "Bacillus aeruginosus" (Schroeter 1872) Trevisan 1885])</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=6tmc FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6tmc OCA], [http://pdbe.org/6tmc PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6tmc RCSB], [http://www.ebi.ac.uk/pdbsum/6tmc PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6tmc ProSAT]</span></td></tr>
	</table>		</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Metallo-beta-lactamases (MBLs) are an emerging cause of bacterial antibiotic resistance by hydrolysing all classes of beta-lactams except monobactams, and the MBLs are not inhibited by clinically available serine-beta-lactamase inhibitors. Two of the most commonly encountered MBLs in clinical isolates worldwide - the New Delhi metallo-beta-lactamase (NDM-1) and the Verona integron-encoded metallo-beta-lactamase (VIM-2) - are included in this study. A series of several NH-1,2,3-triazoles was prepared by a three-step protocol utilizing Banert cascade reaction as the key step. The inhibitor properties were evaluated in biochemical assays against the MBLs VIM-2, NDM-1 and GIM-1, and VIM-2 showed IC50 values down to nanomolar range. High-resolution crystal structures of four inhibitors in complex with VIM-2 revealed hydrogen bonds from the triazole inhibitors to Arg228 and to the backbone of Ala231 or Asn233, along with hydrophobic interactions to Trp87, Phe61 and Tyr67. The inhibitors show reduced MIC in synergy assays with Pseudomonas aeruginosa and Escherichia coli strains harbouring VIM enzymes. The obtained results will be useful for further structural guided design of MBL inhibitors.
		+
		+	Structural studies of triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-beta-lactamases.,Muhammad Z, Skagseth S, Boomgaren M, Akhter S, Frohlich C, Ismael A, Christopeit T, Bayer A, Leiros HS Bioorg Med Chem. 2020 Aug 1;28(15):115598. doi: 10.1016/j.bmc.2020.115598. Epub, 2020 Jun 18. PMID:32631568<ref>PMID:32631568</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 6tmc" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Christopeit T]]	+	[[Category: Christopeit, T]]
-	[[Category: Leiros H-KS]]	+	[[Category: Leiros, H K.S]]
		+	[[Category: Antibiotic]]
		+	[[Category: Crystal structure]]
		+	[[Category: Inhibition property]]
		+	[[Category: Metallo-beta-lactamase inhibitor]]
		+	[[Category: Nh-triazole]]

OCA at 10:50, 22 July 2020

2020-07-22T10:50:42Z

←Older revision		Revision as of 10:50, 22 July 2020
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry 6tmc is ON HOLD until Paper Publication~~	+	==VIM-2_1ei-. Triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-beta-lactamases==
-		+	<StructureSection load='6tmc' size='340' side='right'caption='[[6tmc]]' scene=''>
-	~~Authors: Leiros, H.-K.S., Christopeit, T.~~	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6TMC OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6TMC FirstGlance]. <br>
-	~~Description:~~ VIM-2_1ei-. Triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-beta-lactamases	+	</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=6tmc FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6tmc OCA], [http://pdbe.org/6tmc PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6tmc RCSB], [http://www.ebi.ac.uk/pdbsum/6tmc PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6tmc ProSAT]</span></td></tr>
-	[[~~Category~~: ~~Unreleased Structures~~]]	+	</table>
-	[[~~Category~~: ~~Leiros~~, H.-K.S]]	+	__TOC__
-	[[Category: Christopeit, T]]	+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Christopeit T]]
		+	[[Category: Leiros H-KS]]

OCA at 07:16, 25 December 2019

2019-12-25T07:16:13Z

←Older revision		Revision as of 07:16, 25 December 2019
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 6tmc is ON HOLD	+	The entry 6tmc is ON HOLD until Paper Publication

	Authors: Leiros, H.-K.S., Christopeit, T.		Authors: Leiros, H.-K.S., Christopeit, T.
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	Description: VIM-2_1ei-. Triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-beta-lactamases		Description: VIM-2_1ei-. Triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-beta-lactamases
	[[Category: Unreleased Structures]]		[[Category: Unreleased Structures]]
-	[[Category: Christopeit, T]]
	[[Category: Leiros, H.-K.S]]		[[Category: Leiros, H.-K.S]]
		+	[[Category: Christopeit, T]]

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

2019-12-11T13:38:50Z

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

←Older revision

Revision as of 13:38, 11 December 2019

OCA: New page: '''Unreleased structure''' The entry 6tmc is ON HOLD Authors: Leiros, H.-K.S., Christopeit, T. Description: VIM-2_1ei-. Triazole inhibitors with promising inhibitor effects against ant...

2019-12-11T13:38:49Z

New page: '''Unreleased structure''' The entry 6tmc is ON HOLD Authors: Leiros, H.-K.S., Christopeit, T. Description: VIM-2_1ei-. Triazole inhibitors with promising inhibitor effects against ant...

New page

'''Unreleased structure'''

The entry 6tmc is ON HOLD

Authors: Leiros, H.-K.S., Christopeit, T.

Description: VIM-2_1ei-. Triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-beta-lactamases
[[Category: Unreleased Structures]]
[[Category: Christopeit, T]]
[[Category: Leiros, H.-K.S]]