5acw - Revision history

OCA at 11:07, 10 January 2024

OCA — Wed, 10 Jan 2024 11:07:37 GMT

←Older revision		Revision as of 11:07, 10 January 2024
Line 4:		Line 4:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[5acw]] is a 2 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=5ACW OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5ACW FirstGlance]. <br>		<table><tr><td colspan='2'>[[5acw]] is a 2 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=5ACW OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5ACW FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=OCS:CYSTEINESULFONIC+ACID'>OCS</scene>, <scene name='pdbligand=OH:HYDROXIDE+ION'>OH</scene>, <scene name='pdbligand=RHU:4-METHYL-5-(TRIFLUOROMETHYL)-1,2,4-TRIAZOLE-3-THIOL'>RHU</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]] 1.8Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=OCS:CYSTEINESULFONIC+ACID'>OCS</scene>, <scene name='pdbligand=OH:HYDROXIDE+ION'>OH</scene>, <scene name='pdbligand=RHU:4-METHYL-5-(TRIFLUOROMETHYL)-1,2,4-TRIAZOLE-3-THIOL'>RHU</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'>[https://proteopedia.org/fgij/fg.htm?mol=5acw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5acw OCA], [https://pdbe.org/5acw PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5acw RCSB], [https://www.ebi.ac.uk/pdbsum/5acw PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5acw 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=5acw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5acw OCA], [https://pdbe.org/5acw PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5acw RCSB], [https://www.ebi.ac.uk/pdbsum/5acw PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5acw ProSAT]</span></td></tr>
	</table>		</table>

OCA at 04:51, 25 May 2023

OCA — Thu, 25 May 2023 04:51:43 GMT

←Older revision		Revision as of 04:51, 25 May 2023
Line 3:		Line 3:
	<StructureSection load='5acw' size='340' side='right'caption='[[5acw]], [[Resolution\|resolution]] 1.80Å' scene=''>		<StructureSection load='5acw' size='340' side='right'caption='[[5acw]], [[Resolution\|resolution]] 1.80Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5acw]] is a 2 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=5ACW OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5ACW FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5acw]] is a 2 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=5ACW OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5ACW FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=OH:HYDROXIDE+ION'>OH</scene>, <scene name='pdbligand=RHU:4-METHYL-5-(TRIFLUOROMETHYL)-1,2,4-TRIAZOLE-3-THIOL'>RHU</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene~~></td></tr>~~	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=OCS:CYSTEINESULFONIC+ACID'>OCS</scene>, <scene name='pdbligand=OH:HYDROXIDE+ION'>OH</scene>, <scene name='pdbligand=RHU:4-METHYL-5-(TRIFLUOROMETHYL)-1,2,4-TRIAZOLE-3-THIOL'>RHU</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
-	~~<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=OCS:CYSTEINESULFONIC+ACID'>OCS</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=5acw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5acw OCA], [https://pdbe.org/5acw PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5acw RCSB], [https://www.ebi.ac.uk/pdbsum/5acw PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5acw ProSAT]</span></td></tr>
-	~~<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[5acu\|5acu]], [[5acv\|5acv]], [[5acx\|5acx]]</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=5acw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5acw OCA], [~~http~~://pdbe.org/5acw PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5acw RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5acw PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5acw 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 26:		Line 25:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Beta-lactamase]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: ~~Carlsen, T J.O~~]]	+	[[Category: Pseudomonas aeruginosa]]
-	[[Category: ~~Christopeit, T~~]]	+	[[Category: Carlsen TJO]]
-	[[Category: ~~Helland, R~~]]	+	[[Category: Christopeit T]]
-	[[Category: ~~Leiros, H K.S~~]]	+	[[Category: Helland R]]
-	[[Category: ~~Hydrolase~~]]	+	[[Category: Leiros HKS]]

OCA at 07:27, 3 July 2019

OCA — Wed, 03 Jul 2019 07:27:03 GMT

←Older revision		Revision as of 07:27, 3 July 2019
Line 1:		Line 1:
		+
	==VIM-2-1, Discovery of novel inhibitor scaffolds against the metallo- beta-lactamase VIM-2 by SPR based fragment screening==		==VIM-2-1, Discovery of novel inhibitor scaffolds against the metallo- beta-lactamase VIM-2 by SPR based fragment screening==
-	<StructureSection load='5acw' size='340' side='right' caption='[[5acw]], [[Resolution\|resolution]] 1.80Å' scene=''>	+	<StructureSection load='5acw' size='340' side='right'caption='[[5acw]], [[Resolution\|resolution]] 1.80Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5acw]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5ACW OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5ACW FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5acw]] is a 2 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=5ACW OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5ACW FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=OH:HYDROXIDE+ION'>OH</scene>, <scene name='pdbligand=RHU:4-METHYL-5-(TRIFLUOROMETHYL)-1,2,4-TRIAZOLE-3-THIOL'>RHU</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=OH:HYDROXIDE+ION'>OH</scene>, <scene name='pdbligand=RHU:4-METHYL-5-(TRIFLUOROMETHYL)-1,2,4-TRIAZOLE-3-THIOL'>RHU</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
	<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=OCS:CYSTEINESULFONIC+ACID'>OCS</scene></td></tr>		<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=OCS:CYSTEINESULFONIC+ACID'>OCS</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[5acu\|5acu]], [[5acv\|5acv]], [[5acx\|5acx]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[5acu\|5acu]], [[5acv\|5acv]], [[5acx\|5acx]]</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='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=5acw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5acw OCA], [http://pdbe.org/5acw PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5acw RCSB], [http://www.ebi.ac.uk/pdbsum/5acw PDBsum]</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=5acw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5acw OCA], [http://pdbe.org/5acw PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5acw RCSB], [http://www.ebi.ac.uk/pdbsum/5acw PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5acw ProSAT]</span></td></tr>
	</table>		</table>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
Line 18:		Line 19:
	</div>		</div>
	<div class="pdbe-citations 5acw" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 5acw" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Beta-lactamase 3D structures\|Beta-lactamase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 23:		Line 27:
	</StructureSection>		</StructureSection>
	[[Category: Beta-lactamase]]		[[Category: Beta-lactamase]]
		+	[[Category: Large Structures]]
	[[Category: Carlsen, T J.O]]		[[Category: Carlsen, T J.O]]
	[[Category: Christopeit, T]]		[[Category: Christopeit, T]]

OCA at 19:48, 30 November 2015

OCA — Mon, 30 Nov 2015 19:48:42 GMT

←Older revision		Revision as of 19:48, 30 November 2015
Line 1:		Line 1:
-	'''~~Unreleased~~ structure'''	+	==VIM-2-1, Discovery of novel inhibitor scaffolds against the metallo- beta-lactamase VIM-2 by SPR based fragment screening==
		+	<StructureSection load='5acw' size='340' side='right' caption='[[5acw]], [[Resolution\|resolution]] 1.80Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[5acw]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5ACW OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5ACW FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=OH:HYDROXIDE+ION'>OH</scene>, <scene name='pdbligand=RHU:4-METHYL-5-(TRIFLUOROMETHYL)-1,2,4-TRIAZOLE-3-THIOL'>RHU</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
		+	<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=OCS:CYSTEINESULFONIC+ACID'>OCS</scene></td></tr>
		+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[5acu\|5acu]], [[5acv\|5acv]], [[5acx\|5acx]]</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=5acw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5acw OCA], [http://pdbe.org/5acw PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5acw RCSB], [http://www.ebi.ac.uk/pdbsum/5acw PDBsum]</span></td></tr>
		+	</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Metallo-beta-lactamase (MBL) inhibitors can restore the function of carbapenem antibiotics and therefore help to treat infections of antibiotic resistant bacteria. In this study, we report novel fragments inhibiting the clinically relevant MBL Verona integron-encoded metallo-beta-lactamase (VIM-2). The fragments were identified from a library of 490 fragments using an orthogonal screening approach based on a surface plasmon resonance (SPR) based assay combined with an enzyme inhibition assay. The identified fragments showed IC50 values between 14 and 1500 muM and ligand efficiencies (LE) between 0.48 and 0.23 kcal/mol per heavy atom. For two of the identified fragments, crystal structures in complex with VIM-2 were obtained. The identified fragments represent novel inhibitor scaffolds and are good starting points for the design of potent MBL inhibitors. Furthermore, the established SPR based assay and the screening approach can be adapted to other MBLs and in this way improve the drug discovery process for this important class of drug targets.

-	~~The entry 5acw is ON HOLD until Paper Publication~~	+	Discovery of Novel Inhibitor Scaffolds against the Metallo-beta-lactamase VIM-2 by Surface Plasmon Resonance (SPR) Based Fragment Screening.,Christopeit T, Carlsen TJ, Helland R, Leiros HK J Med Chem. 2015 Nov 12;58(21):8671-82. doi: 10.1021/acs.jmedchem.5b01289. Epub, 2015 Oct 27. PMID:26477515<ref>PMID:26477515</ref>

-	~~Authors: Christopeit~~, T.~~, Carlsen, T~~.~~J.O., Helland, R., Leiros, H.K.S~~.	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-		+	</div>
-	~~Description: VIM~~-2-~~1, Discovery of novel inhibitor scaffolds against the metallo-beta-lactamase VIM-2 by SPR based fragment screening~~	+	<div class="pdbe-citations 5acw" style="background-color:#fffaf0;"></div>
-	[[Category: ~~Unreleased Structures~~]]	+	== References ==
-	[[Category: Carlsen, T.J.O]]	+	<references/>
-	~~[[Category: Leiros, H.K.S~~]]	+	__TOC__
		+	</StructureSection>
		+	[[Category: Beta-lactamase]]
		+	[[Category: Carlsen, T J.O]]
	[[Category: Christopeit, T]]		[[Category: Christopeit, T]]
	[[Category: Helland, R]]		[[Category: Helland, R]]
		+	[[Category: Leiros, H K.S]]
		+	[[Category: Hydrolase]]

OCA at 09:46, 2 September 2015

OCA — Wed, 02 Sep 2015 09:46:30 GMT

←Older revision		Revision as of 09:46, 2 September 2015
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 5acw is ON HOLD	+	The entry 5acw is ON HOLD until Paper Publication

	Authors: Christopeit, T., Carlsen, T.J.O., Helland, R., Leiros, H.K.S.		Authors: Christopeit, T., Carlsen, T.J.O., Helland, R., Leiros, H.K.S.

OCA: Protected "5acw" [edit=sysop:move=sysop]

OCA — Wed, 26 Aug 2015 10:58:03 GMT

Protected "5acw" [edit=sysop:move=sysop]

←Older revision

Revision as of 10:58, 26 August 2015

OCA: New page: '''Unreleased structure''' The entry 5acw is ON HOLD Authors: Christopeit, T., Carlsen, T.J.O., Helland, R., Leiros, H.K.S. Description: VIM-2-1, Discovery of novel inhibitor scaffolds...

OCA — Wed, 26 Aug 2015 10:58:02 GMT

New page: '''Unreleased structure''' The entry 5acw is ON HOLD Authors: Christopeit, T., Carlsen, T.J.O., Helland, R., Leiros, H.K.S. Description: VIM-2-1, Discovery of novel inhibitor scaffolds...

New page

'''Unreleased structure'''

The entry 5acw is ON HOLD

Authors: Christopeit, T., Carlsen, T.J.O., Helland, R., Leiros, H.K.S.

Description: VIM-2-1, Discovery of novel inhibitor scaffolds against the metallo-beta-lactamase VIM-2 by SPR based fragment screening
[[Category: Unreleased Structures]]
[[Category: Carlsen, T.J.O]]
[[Category: Leiros, H.K.S]]
[[Category: Christopeit, T]]
[[Category: Helland, R]]