3t8a - Revision history

OCA at 13:20, 14 March 2024

OCA — Thu, 14 Mar 2024 13:20:25 GMT

←Older revision		Revision as of 13:20, 14 March 2024
Line 3:		Line 3:
	<StructureSection load='3t8a' size='340' side='right'caption='[[3t8a]], [[Resolution\|resolution]] 2.25Å' scene=''>		<StructureSection load='3t8a' size='340' side='right'caption='[[3t8a]], [[Resolution\|resolution]] 2.25Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3t8a]] is a 3 chain structure with sequence from [https://en.wikipedia.org/wiki/~~"bacillus_tuberculosis"_(zopf_1883)_klein_1884 "bacillus~~ tuberculosis~~" (zopf 1883) klein 1884~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T8A OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3T8A FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3t8a]] is a 3 chain structure with sequence from [https://en.wikipedia.org/wiki/Mycobacterium_tuberculosis Mycobacterium tuberculosis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T8A OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3T8A FirstGlance]. <br>
-	</td></tr><tr id='~~ligand~~'><td class="sblockLbl"><b>[[~~Ligand~~\|~~Ligands~~:]]</b></td><td class="sblockDat" id="~~ligandDat~~">~~<scene name='pdbligand=S0N:O~~-~~SUCCINYLBENZOYL-N-COENZYME+A'>S0N</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]] 2.245Å</td></tr>
-	~~<tr id='related'><td class="sblockLbl"><b>~~[[~~Related_structure~~\|~~Related:~~]]~~</b></td><td class="sblockDat"><div style='overflow: auto~~; ~~max-height: 3em;'>[[3t88\|3t88]], [[3t89\|3t89]], [[3t8b\|3t8b]]</div>~~</td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=S0N:O-SUCCINYLBENZOYL-N-COENZYME+A'>S0N</scene></td></tr>
-	<tr id='~~gene~~'><td class="sblockLbl"><b>[[~~Gene~~\|~~Gene~~:]]</b></td><td class="sblockDat"~~>Rv0548c ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&~~id=~~1773~~ "~~Bacillus tuberculosis~~" ~~(Zopf 1883) Klein 1884])</td~~><~~/tr>~~	+
-	~~<tr id~~='~~activity'><td class~~=~~"sblockLbl"><b>Activity~~:~~</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/1,4~~-~~dihydroxy~~-2-~~naphthoyl-CoA_synthase 1,4-dihydroxy-2-naphthoyl-CoA synthase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.1.3.36 4.1.3.36]~~ </~~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=3t8a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t8a OCA], [https://pdbe.org/3t8a PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3t8a RCSB], [https://www.ebi.ac.uk/pdbsum/3t8a PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3t8a 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=3t8a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t8a OCA], [https://pdbe.org/3t8a PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3t8a RCSB], [https://www.ebi.ac.uk/pdbsum/3t8a PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3t8a ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[https://www.uniprot.org/uniprot/MENB_MYCTU MENB_MYCTU]] Converts o-succinylbenzoyl-CoA (OSB-CoA) to 1,4-dihydroxy-2-naphthoyl-CoA (DHNA-CoA).<ref>PMID:12909628</ref>	+	[https://www.uniprot.org/uniprot/MENB_MYCTU MENB_MYCTU] Converts o-succinylbenzoyl-CoA (OSB-CoA) to 1,4-dihydroxy-2-naphthoyl-CoA (DHNA-CoA).<ref>PMID:12909628</ref>
-	~~<div style="background-color:#fffaf0;">~~	+
-	~~== Publication Abstract from PubMed ==~~	+
-	MenB, the 1,4-dihydroxy-2-naphthoyl-CoA synthase from the bacterial menaquinone biosynthesis pathway, catalyzes an intramolecular Claisen condensation (Dieckmann reaction) in which the electrophile is an unactivated carboxylic acid. Mechanistic studies on this crotonase family member have been hindered by partial active site disorder in existing MenB X-ray structures. In the current work the 2.0 A structure of O-succinylbenzoyl-aminoCoA (OSB-NCoA) bound to the MenB from Escherichia coli provides important insight into the catalytic mechanism by revealing the position of all active site residues. This has been accomplished by the use of a stable analogue of the O-succinylbenzoyl-CoA (OSB-CoA) substrate in which the CoA thiol has been replaced by an amine. The resulting OSB-NCoA is stable and the X-ray structure of this molecule bound to MenB reveals the structure of the enzyme-substrate complex poised for carbon-carbon bond formation. The structural data support a mechanism in which two conserved active site Tyr residues, Y97 and Y258, participate directly in the intramolecular transfer of the substrate alpha-proton to the benzylic carboxylate of the substrate, leading to protonation of the electrophile and formation of the required carbanion. Y97 and Y258 are also ideally positioned to function as the second oxyanion hole required for stabilization of the tetrahedral intermediate formed during carbon-carbon bond formation. In contrast, D163, which is structurally homologous to the acid-base catalyst E144 in crotonase, is not directly involved in carbanion formation and may instead play a structural role by stabilizing the loop that carries Y97. When similar studies were performed on the MenB from Mycobacterium tuberculosis, a twisted hexamer was unexpectedly observed, demonstrating the flexibility of the interfacial loops that are involved in the generation of the novel tertiary and quaternary structures found in the crotonase superfamily. This work reinforces the utility of using a stable substrate analogue as a mechanistic probe in which only one atom has been altered leading to a decrease in alpha-proton acidity.	+
-		+
-	Mechanism of the Intramolecular Claisen Condensation Reaction Catalyzed by MenB, a Crotonase Superfamily Member.,Li HJ, Li X, Liu N, Zhang H, Truglio JJ, Mishra S, Kisker CF, Garcia-Diaz M, Tonge PJ Biochemistry. 2011 Aug 10. PMID:21830810<ref>PMID:21830810</ref>	+
-		+
-	~~From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>~~	+
-	~~</div>~~	+
-	~~<div class="pdbe-citations 3t8a" style="background-color:#fffaf0;"></div~~>	+
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: 1,4-dihydroxy-2-naphthoyl-CoA synthase]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Garcia-Diaz, M]]	+	[[Category: Mycobacterium tuberculosis]]
-	[[Category: Kisker, C]]	+	[[Category: Garcia-Diaz M]]
-	[[Category: Li, H J]]	+	[[Category: Kisker C]]
-	[[Category: Li, X]]	+	[[Category: Li H-J]]
-	[[Category: Liu, N]]	+	[[Category: Li X]]
-	[[Category: Mishra, S]]	+	[[Category: Liu N]]
-	[[Category: Tonge, P]]	+	[[Category: Mishra S]]
-	[[Category: Truglio, J]]	+	[[Category: Tonge P]]
-	[[Category: Zhang, H]]	+	[[Category: Truglio J]]
-	~~[[Category: Crotonase superfamily]]~~	+	[[Category: Zhang H]]
-	~~[[Category: Lyase-lyase inhibitor complex~~]]	+

OCA at 16:47, 6 July 2022

OCA — Wed, 06 Jul 2022 16:47:13 GMT

←Older revision		Revision as of 16:47, 6 July 2022
Line 1:		Line 1:

	==Crystal structure of Mycobacterium tuberculosis MenB in complex with substrate analogue, OSB-NCoA==		==Crystal structure of Mycobacterium tuberculosis MenB in complex with substrate analogue, OSB-NCoA==
-	<StructureSection load='3t8a' size='340' side='right' caption='[[3t8a]], [[Resolution\|resolution]] 2.25Å' scene=''>	+	<StructureSection load='3t8a' size='340' side='right'caption='[[3t8a]], [[Resolution\|resolution]] 2.25Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3t8a]] is a 3 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/"bacillus_tuberculosis"_(zopf_1883)_klein_1884 "bacillus tuberculosis" (zopf 1883) klein 1884]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T8A OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=3T8A FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3t8a]] is a 3 chain structure with sequence from [https://en.wikipedia.org/wiki/"bacillus_tuberculosis"_(zopf_1883)_klein_1884 "bacillus tuberculosis" (zopf 1883) klein 1884]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T8A OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3T8A FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=S0N:O-SUCCINYLBENZOYL-N-COENZYME+A'>S0N</scene></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=S0N:O-SUCCINYLBENZOYL-N-COENZYME+A'>S0N</scene></td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3t88\|3t88]], [[3t89\|3t89]], [[3t8b\|3t8b]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3t88\|3t88]], [[3t89\|3t89]], [[3t8b\|3t8b]]</div></td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Rv0548c ([~~http~~://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1773 "Bacillus tuberculosis" (Zopf 1883) Klein 1884])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Rv0548c ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1773 "Bacillus tuberculosis" (Zopf 1883) Klein 1884])</td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://en.wikipedia.org/wiki/1,4-dihydroxy-2-naphthoyl-CoA_synthase 1,4-dihydroxy-2-naphthoyl-CoA synthase], with EC number [~~http~~://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.1.3.36 4.1.3.36] </span></td></tr>	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/1,4-dihydroxy-2-naphthoyl-CoA_synthase 1,4-dihydroxy-2-naphthoyl-CoA synthase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.1.3.36 4.1.3.36] </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=3t8a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t8a OCA], [~~http~~://pdbe.org/3t8a PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=3t8a RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/3t8a PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=3t8a 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=3t8a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t8a OCA], [https://pdbe.org/3t8a PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3t8a RCSB], [https://www.ebi.ac.uk/pdbsum/3t8a PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3t8a ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[~~http~~://www.uniprot.org/uniprot/MENB_MYCTU MENB_MYCTU]] Converts o-succinylbenzoyl-CoA (OSB-CoA) to 1,4-dihydroxy-2-naphthoyl-CoA (DHNA-CoA).<ref>PMID:12909628</ref>	+	[[https://www.uniprot.org/uniprot/MENB_MYCTU MENB_MYCTU]] Converts o-succinylbenzoyl-CoA (OSB-CoA) to 1,4-dihydroxy-2-naphthoyl-CoA (DHNA-CoA).<ref>PMID:12909628</ref>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 26:		Line 26:
	</StructureSection>		</StructureSection>
	[[Category: 1,4-dihydroxy-2-naphthoyl-CoA synthase]]		[[Category: 1,4-dihydroxy-2-naphthoyl-CoA synthase]]
		+	[[Category: Large Structures]]
	[[Category: Garcia-Diaz, M]]		[[Category: Garcia-Diaz, M]]
	[[Category: Kisker, C]]		[[Category: Kisker, C]]

OCA at 19:37, 24 January 2018

OCA — Wed, 24 Jan 2018 19:37:43 GMT

←Older revision		Revision as of 19:37, 24 January 2018
Line 28:		Line 28:
	[[Category: Garcia-Diaz, M]]		[[Category: Garcia-Diaz, M]]
	[[Category: Kisker, C]]		[[Category: Kisker, C]]
-	[[Category: Li, H-J]]	+	[[Category: Li, H J]]
	[[Category: Li, X]]		[[Category: Li, X]]
	[[Category: Liu, N]]		[[Category: Liu, N]]

OCA at 23:05, 5 August 2016

OCA — Fri, 05 Aug 2016 23:05:37 GMT

←Older revision		Revision as of 23:05, 5 August 2016
Line 1:		Line 1:
		+
	==Crystal structure of Mycobacterium tuberculosis MenB in complex with substrate analogue, OSB-NCoA==		==Crystal structure of Mycobacterium tuberculosis MenB in complex with substrate analogue, OSB-NCoA==
	<StructureSection load='3t8a' size='340' side='right' caption='[[3t8a]], [[Resolution\|resolution]] 2.25Å' scene=''>		<StructureSection load='3t8a' size='340' side='right' caption='[[3t8a]], [[Resolution\|resolution]] 2.25Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3t8a]] is a 3 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Mycobacterium_tuberculosis Mycobacterium~~ tuberculosis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T8A OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3T8A FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3t8a]] is a 3 chain structure with sequence from [http://en.wikipedia.org/wiki/"bacillus_tuberculosis"_(zopf_1883)_klein_1884 "bacillus tuberculosis" (zopf 1883) klein 1884]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T8A OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3T8A FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=S0N:O-SUCCINYLBENZOYL-N-COENZYME+A'>S0N</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=S0N:O-SUCCINYLBENZOYL-N-COENZYME+A'>S0N</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3t88\|3t88]], [[3t89\|3t89]], [[3t8b\|3t8b]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3t88\|3t88]], [[3t89\|3t89]], [[3t8b\|3t8b]]</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Rv0548c ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1773 ~~Mycobacterium~~ tuberculosis])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Rv0548c ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1773 "Bacillus tuberculosis" (Zopf 1883) Klein 1884])</td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/~~Naphthoate_synthase Naphthoate~~ synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.1.3.36 4.1.3.36] </span></td></tr>	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/1,4-dihydroxy-2-naphthoyl-CoA_synthase 1,4-dihydroxy-2-naphthoyl-CoA synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.1.3.36 4.1.3.36] </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=3t8a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t8a OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3t8a RCSB], [http://www.ebi.ac.uk/pdbsum/3t8a 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=3t8a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t8a OCA], [http://pdbe.org/3t8a PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3t8a RCSB], [http://www.ebi.ac.uk/pdbsum/3t8a PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3t8a ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 19:		Line 20:
	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	</div>		</div>
		+	<div class="pdbe-citations 3t8a" style="background-color:#fffaf0;"></div>
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Mycobacterium tuberculosis]]~~	+	[[Category: 1,4-dihydroxy-2-naphthoyl-CoA synthase]]
-	~~[[Category: Naphthoate~~ synthase]]	+
	[[Category: Garcia-Diaz, M]]		[[Category: Garcia-Diaz, M]]
	[[Category: Kisker, C]]		[[Category: Kisker, C]]

OCA at 22:43, 25 December 2014

OCA — Thu, 25 Dec 2014 22:43:29 GMT

←Older revision		Revision as of 22:43, 25 December 2014
Line 3:		Line 3:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[3t8a]] is a 3 chain structure with sequence from [http://en.wikipedia.org/wiki/Mycobacterium_tuberculosis Mycobacterium tuberculosis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T8A OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3T8A FirstGlance]. <br>		<table><tr><td colspan='2'>[[3t8a]] is a 3 chain structure with sequence from [http://en.wikipedia.org/wiki/Mycobacterium_tuberculosis Mycobacterium tuberculosis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T8A OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3T8A FirstGlance]. <br>
-	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=S0N:O-SUCCINYLBENZOYL-N-COENZYME+A'>S0N</scene><br>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=S0N:O-SUCCINYLBENZOYL-N-COENZYME+A'>S0N</scene></td></tr>
-	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3t88\|3t88]], [[3t89\|3t89]], [[3t8b\|3t8b]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3t88\|3t88]], [[3t89\|3t89]], [[3t8b\|3t8b]]</td></tr>
-	<tr><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Rv0548c ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1773 Mycobacterium tuberculosis])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Rv0548c ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1773 Mycobacterium tuberculosis])</td></tr>
-	<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Naphthoate_synthase Naphthoate synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.1.3.36 4.1.3.36] </span></td></tr>	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Naphthoate_synthase Naphthoate synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.1.3.36 4.1.3.36] </span></td></tr>
-	<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3t8a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t8a OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3t8a RCSB], [http://www.ebi.ac.uk/pdbsum/3t8a 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=3t8a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t8a OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3t8a RCSB], [http://www.ebi.ac.uk/pdbsum/3t8a PDBsum]</span></td></tr>
-	<table>	+	</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/MENB_MYCTU MENB_MYCTU]] Converts o-succinylbenzoyl-CoA (OSB-CoA) to 1,4-dihydroxy-2-naphthoyl-CoA (DHNA-CoA).<ref>PMID:12909628</ref>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 15:		Line 17:
	Mechanism of the Intramolecular Claisen Condensation Reaction Catalyzed by MenB, a Crotonase Superfamily Member.,Li HJ, Li X, Liu N, Zhang H, Truglio JJ, Mishra S, Kisker CF, Garcia-Diaz M, Tonge PJ Biochemistry. 2011 Aug 10. PMID:21830810<ref>PMID:21830810</ref>		Mechanism of the Intramolecular Claisen Condensation Reaction Catalyzed by MenB, a Crotonase Superfamily Member.,Li HJ, Li X, Liu N, Zhang H, Truglio JJ, Mishra S, Kisker CF, Garcia-Diaz M, Tonge PJ Biochemistry. 2011 Aug 10. PMID:21830810<ref>PMID:21830810</ref>

-	From ~~MEDLINEÂ®~~/~~PubMedÂ®~~, a database of the U.S. National Library of Medicine.<br>	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	</div>		</div>
	== References ==		== References ==
Line 23:		Line 25:
	[[Category: Mycobacterium tuberculosis]]		[[Category: Mycobacterium tuberculosis]]
	[[Category: Naphthoate synthase]]		[[Category: Naphthoate synthase]]
-	[[Category: Garcia-Diaz, M.]]	+	[[Category: Garcia-Diaz, M]]
-	[[Category: Kisker, C.]]	+	[[Category: Kisker, C]]
-	[[Category: Li, H-J.]]	+	[[Category: Li, H-J]]
-	[[Category: Li, X.]]	+	[[Category: Li, X]]
-	[[Category: Liu, N.]]	+	[[Category: Liu, N]]
-	[[Category: Mishra, S.]]	+	[[Category: Mishra, S]]
-	[[Category: Tonge, P.]]	+	[[Category: Tonge, P]]
-	[[Category: Truglio, J.]]	+	[[Category: Truglio, J]]
-	[[Category: Zhang, H.]]	+	[[Category: Zhang, H]]
	[[Category: Crotonase superfamily]]		[[Category: Crotonase superfamily]]
	[[Category: Lyase-lyase inhibitor complex]]		[[Category: Lyase-lyase inhibitor complex]]

OCA at 06:28, 5 June 2014

OCA — Thu, 05 Jun 2014 06:28:35 GMT

←Older revision		Revision as of 06:28, 5 June 2014
Line 1:		Line 1:
-	[[~~Image:~~3t8a.~~png~~\|~~left~~\|~~200px~~]]	+	==Crystal structure of Mycobacterium tuberculosis MenB in complex with substrate analogue, OSB-NCoA==
		+	<StructureSection load='3t8a' size='340' side='right' caption='[[3t8a]], [[Resolution\|resolution]] 2.25Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[3t8a]] is a 3 chain structure with sequence from [http://en.wikipedia.org/wiki/Mycobacterium_tuberculosis Mycobacterium tuberculosis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T8A OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3T8A FirstGlance]. <br>
		+	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=S0N:O-SUCCINYLBENZOYL-N-COENZYME+A'>S0N</scene><br>
		+	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3t88\|3t88]], [[3t89\|3t89]], [[3t8b\|3t8b]]</td></tr>
		+	<tr><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Rv0548c ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1773 Mycobacterium tuberculosis])</td></tr>
		+	<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Naphthoate_synthase Naphthoate synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.1.3.36 4.1.3.36] </span></td></tr>
		+	<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3t8a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t8a OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3t8a RCSB], [http://www.ebi.ac.uk/pdbsum/3t8a PDBsum]</span></td></tr>
		+	<table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	MenB, the 1,4-dihydroxy-2-naphthoyl-CoA synthase from the bacterial menaquinone biosynthesis pathway, catalyzes an intramolecular Claisen condensation (Dieckmann reaction) in which the electrophile is an unactivated carboxylic acid. Mechanistic studies on this crotonase family member have been hindered by partial active site disorder in existing MenB X-ray structures. In the current work the 2.0 A structure of O-succinylbenzoyl-aminoCoA (OSB-NCoA) bound to the MenB from Escherichia coli provides important insight into the catalytic mechanism by revealing the position of all active site residues. This has been accomplished by the use of a stable analogue of the O-succinylbenzoyl-CoA (OSB-CoA) substrate in which the CoA thiol has been replaced by an amine. The resulting OSB-NCoA is stable and the X-ray structure of this molecule bound to MenB reveals the structure of the enzyme-substrate complex poised for carbon-carbon bond formation. The structural data support a mechanism in which two conserved active site Tyr residues, Y97 and Y258, participate directly in the intramolecular transfer of the substrate alpha-proton to the benzylic carboxylate of the substrate, leading to protonation of the electrophile and formation of the required carbanion. Y97 and Y258 are also ideally positioned to function as the second oxyanion hole required for stabilization of the tetrahedral intermediate formed during carbon-carbon bond formation. In contrast, D163, which is structurally homologous to the acid-base catalyst E144 in crotonase, is not directly involved in carbanion formation and may instead play a structural role by stabilizing the loop that carries Y97. When similar studies were performed on the MenB from Mycobacterium tuberculosis, a twisted hexamer was unexpectedly observed, demonstrating the flexibility of the interfacial loops that are involved in the generation of the novel tertiary and quaternary structures found in the crotonase superfamily. This work reinforces the utility of using a stable substrate analogue as a mechanistic probe in which only one atom has been altered leading to a decrease in alpha-proton acidity.

-	~~<!--~~	+	Mechanism of the Intramolecular Claisen Condensation Reaction Catalyzed by MenB, a Crotonase Superfamily Member.,Li HJ, Li X, Liu N, Zhang H, Truglio JJ, Mishra S, Kisker CF, Garcia-Diaz M, Tonge PJ Biochemistry. 2011 Aug 10. PMID:21830810<ref>PMID:21830810</ref>
-	~~The line below this paragraph~~, ~~containing "STRUCTURE_3t8a", creates the "Structure Box" on the page~~.	+
-	~~You may change the PDB parameter (which sets the PDB file loaded into the applet)~~	+
-	~~or the SCENE parameter (which sets the initial scene displayed when the page is loaded)~~,	+
-	~~or leave the SCENE parameter empty for the default display~~.	+
-	-->	+
-	~~{{STRUCTURE_3t8a\| PDB=3t8a \| SCENE= }}~~	+

-	~~===Crystal structure~~ of ~~Mycobacterium tuberculosis MenB in complex with substrate analogue, OSB-NCoA===~~	+	From MEDLINEÂ®/PubMedÂ®, a database of the U.S. National Library of Medicine.<br>
-		+	</div>
-		+	== References ==
-	~~<!--~~	+	<references/>
-	~~The line below this paragraph, {{ABSTRACT_PUBMED_21830810}}, adds~~ the ~~Publication Abstract to the page~~	+	__TOC__
-	~~(as it appears on PubMed at http://www~~.~~pubmed~~.~~gov), where 21830810 is the PubMed ID number~~.	+	</StructureSection>
-	-->	+
-	~~{{ABSTRACT_PUBMED_21830810}}~~	+
-		+
-	~~==About this Structure==~~	+
-	~~[[3t8a]] is a 3 chain structure with sequence from [http:~~/~~/en.wikipedia.org/wiki/Mycobacterium_tuberculosis Mycobacterium tuberculosis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T8A OCA].~~	+
-		+
-	==~~Reference~~==	+
-	<~~ref group="xtra">PMID:021830810<~~/~~ref~~><~~references group="xtra"~~/>	+
	[[Category: Mycobacterium tuberculosis]]		[[Category: Mycobacterium tuberculosis]]
	[[Category: Naphthoate synthase]]		[[Category: Naphthoate synthase]]

OCA at 10:54, 16 November 2011

OCA — Wed, 16 Nov 2011 10:54:38 GMT

←Older revision		Revision as of 10:54, 16 November 2011
Line 1:		Line 1:
-	[[Image:3t8a.~~jpg~~\|left\|200px]]	+	[[Image:3t8a.png\|left\|200px]]

	<!--		<!--

OCA at 07:33, 24 August 2011

OCA — Wed, 24 Aug 2011 07:33:06 GMT

←Older revision		Revision as of 07:33, 24 August 2011
Line 1:		Line 1:
-	~~'''Unreleased structure'''~~	+	[[Image:3t8a.jpg\|left\|200px]]

-	The ~~entry 3t8a~~ is ~~ON HOLD~~ ~~until Paper Publication~~	+	<!--
		+	The line below this paragraph, containing "STRUCTURE_3t8a", creates the "Structure Box" on the page.
		+	You may change the PDB parameter (which sets the PDB file loaded into the applet)
		+	or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
		+	or leave the SCENE parameter empty for the default display.
		+	-->
		+	{{STRUCTURE_3t8a\| PDB=3t8a \| SCENE= }}

-	~~Authors: Li~~, H-~~J., Li, X., Liu, N., Zhang, H., Truglio, J., Mishra, S., Kisker, C., Garcia-Diaz, M., Tonge, P.~~	+	===Crystal structure of Mycobacterium tuberculosis MenB in complex with substrate analogue, OSB-NCoA===

-	~~Description~~: ~~Crystal~~ structure of Mycobacterium tuberculosis ~~MenB in complex with substrate analogue~~, ~~OSB~~-~~NCoA~~	+
		+	<!--
		+	The line below this paragraph, {{ABSTRACT_PUBMED_21830810}}, adds the Publication Abstract to the page
		+	(as it appears on PubMed at http://www.pubmed.gov), where 21830810 is the PubMed ID number.
		+	-->
		+	{{ABSTRACT_PUBMED_21830810}}
		+
		+	==About this Structure==
		+	[[3t8a]] is a 3 chain structure with sequence from [http://en.wikipedia.org/wiki/Mycobacterium_tuberculosis Mycobacterium tuberculosis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T8A OCA].
		+
		+	==Reference==
		+	<ref group="xtra">PMID:021830810</ref><references group="xtra"/>
		+	[[Category: Mycobacterium tuberculosis]]
		+	[[Category: Naphthoate synthase]]
		+	[[Category: Garcia-Diaz, M.]]
		+	[[Category: Kisker, C.]]
		+	[[Category: Li, H-J.]]
		+	[[Category: Li, X.]]
		+	[[Category: Liu, N.]]
		+	[[Category: Mishra, S.]]
		+	[[Category: Tonge, P.]]
		+	[[Category: Truglio, J.]]
		+	[[Category: Zhang, H.]]
		+	[[Category: Crotonase superfamily]]
		+	[[Category: Lyase-lyase inhibitor complex]]

OCA at 05:54, 17 August 2011

OCA — Wed, 17 Aug 2011 05:54:45 GMT

←Older revision		Revision as of 05:54, 17 August 2011
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 3t8a is ON HOLD	+	The entry 3t8a is ON HOLD until Paper Publication

	Authors: Li, H-J., Li, X., Liu, N., Zhang, H., Truglio, J., Mishra, S., Kisker, C., Garcia-Diaz, M., Tonge, P.		Authors: Li, H-J., Li, X., Liu, N., Zhang, H., Truglio, J., Mishra, S., Kisker, C., Garcia-Diaz, M., Tonge, P.

	Description: Crystal structure of Mycobacterium tuberculosis MenB in complex with substrate analogue, OSB-NCoA		Description: Crystal structure of Mycobacterium tuberculosis MenB in complex with substrate analogue, OSB-NCoA

OCA: Protected "3t8a" [edit=sysop:move=sysop]

OCA — Wed, 10 Aug 2011 05:36:52 GMT

Protected "3t8a" [edit=sysop:move=sysop]

←Older revision

Revision as of 05:36, 10 August 2011