3t3w - Revision history

OCA at 13:16, 14 March 2024

OCA — Thu, 14 Mar 2024 13:16:43 GMT

←Older revision		Revision as of 13:16, 14 March 2024
Line 3:		Line 3:
	<StructureSection load='3t3w' size='340' side='right'caption='[[3t3w]], [[Resolution\|resolution]] 1.80Å' scene=''>		<StructureSection load='3t3w' size='340' side='right'caption='[[3t3w]], [[Resolution\|resolution]] 1.80Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3t3w]] is a 6 chain structure with sequence from [https://en.wikipedia.org/wiki/~~Myct3 Myct3~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T3W OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3T3W FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3t3w]] is a 6 chain structure with sequence from [https://en.wikipedia.org/wiki/Mycolicibacterium_thermoresistibile_ATCC_19527 Mycolicibacterium thermoresistibile ATCC 19527]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T3W OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3T3W FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=IOD:IODIDE+ION'>IOD</scene>, <scene name='pdbligand=TRS:2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL'>TRS</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='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">KEK_13288, NODE_3842_LENGTH_7261_COV_7.913097_27 ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1078020 MYCT3])</td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=IOD:IODIDE+ION'>IOD</scene>, <scene name='pdbligand=TRS:2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL'>TRS</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Enoyl-CoA_hydratase Enoyl-CoA hydratase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.17 4.2.1.17] </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=3t3w FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t3w OCA], [https://pdbe.org/3t3w PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3t3w RCSB], [https://www.ebi.ac.uk/pdbsum/3t3w PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3t3w 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=3t3w FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t3w OCA], [https://pdbe.org/3t3w PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3t3w RCSB], [https://www.ebi.ac.uk/pdbsum/3t3w PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3t3w ProSAT]</span></td></tr>
	</table>		</table>
-	~~<div style~~=~~"background-color:#fffaf0;">~~	+	== Function ==
-	=~~= Publication Abstract from PubMed~~ ==	+	[https://www.uniprot.org/uniprot/G3XAQ0_MYCTH G3XAQ0_MYCTH]
-	High-resolution three-dimensional structures of essential Mycobacterium tuberculosis (Mtb) proteins provide templates for TB drug design, but are available for only a small fraction of the Mtb proteome. Here we evaluate an intra-genus "homolog-rescue" strategy to increase the structural information available for TB drug discovery by using mycobacterial homologs with conserved active sites. Of 179 potential TB drug targets selected for x-ray structure determination, only 16 yielded a crystal structure. By adding 1675 homologs from nine other mycobacterial species to the pipeline, structures representing an additional 52 otherwise intractable targets were solved. To determine whether these homolog structures would be useful surrogates in TB drug design, we compared the active sites of 106 pairs of Mtb and non-TB mycobacterial (NTM) enzyme homologs with experimentally determined structures, using three metrics of active site similarity, including superposition of continuous pharmacophoric property distributions. Pair-wise structural comparisons revealed that 19/22 pairs with >55% overall sequence identity had active site Calpha RMSD <1 A, >85% side chain identity, and >/=80% PSAPF (similarity based on pharmacophoric properties) indicating highly conserved active site shape and chemistry. Applying these results to the 52 NTM structures described above, 41 shared >55% sequence identity with the Mtb target, thus increasing the effective structural coverage of the 179 Mtb targets over three-fold (from 9% to 32%). The utility of these structures in TB drug design can be tested by designing inhibitors using the homolog structure and assaying the cognate Mtb enzyme; a promising test case, Mtb cytidylate kinase, is described. The homolog-rescue strategy evaluated here for TB is also generalizable to drug targets for other diseases.	+
-		+
-	Increasing the structural coverage of tuberculosis drug targets.,Baugh L, Phan I, Begley DW, Clifton MC, Armour B, Dranow DM, Taylor BM, Muruthi MM, Abendroth J, Fairman JW, Fox D 3rd, Dieterich SH, Staker BL, Gardberg AS, Choi R, Hewitt SN, Napuli AJ, Myers J, Barrett LK, Zhang Y, Ferrell M, Mundt E, Thompkins K, Tran N, Lyons-Abbott S, Abramov A, Sekar A, Serbzhinskiy D, Lorimer D, Buchko GW, Stacy R, Stewart LJ, Edwards TE, Van Voorhis WC, Myler PJ Tuberculosis (Edinb). 2014 Dec 19. pii: ~~S1472-9792(14)20565-8. doi:, 10.1016~~/~~j.tube.2014.12.003. PMID:25613812<ref>PMID:25613812<~~/~~ref>~~	+
-		+
-	~~From MEDLINE®/PubMed®, a database of the U~~.S. ~~National Library of Medicine.<br>~~	+
-	</~~div>~~	+
-	~~<div class="pdbe-citations 3t3w" style="background-color:#fffaf0;"><~~/~~div>~~	+

	==See Also==		==See Also==
	*[[Enoyl-CoA hydratase 3D structures\|Enoyl-CoA hydratase 3D structures]]		*[[Enoyl-CoA hydratase 3D structures\|Enoyl-CoA hydratase 3D structures]]
-	== References ==
-	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Enoyl-CoA hydratase]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: ~~Myct3]]~~	+	[[Category: Mycolicibacterium thermoresistibile ATCC 19527]]
-	~~[[Category: Structural genomic]]~~	+
-	~~[[Category: Enoyl-coa hydratase]]~~	+
-	~~[[Category: Lyase]]~~	+
-	~~[[Category: Ssgcid~~]]	+

OCA at 16:42, 6 July 2022

OCA — Wed, 06 Jul 2022 16:42:00 GMT

←Older revision		Revision as of 16:42, 6 July 2022
Line 1:		Line 1:

	==Crystal structure of probable enoyl-COA hydratase from mycobacterium thermoresistibile==		==Crystal structure of probable enoyl-COA hydratase from mycobacterium thermoresistibile==
-	<StructureSection load='3t3w' size='340' side='right' caption='[[3t3w]], [[Resolution\|resolution]] 1.80Å' scene=''>	+	<StructureSection load='3t3w' size='340' side='right'caption='[[3t3w]], [[Resolution\|resolution]] 1.80Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3t3w]] is a 6 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~Mycobacterium_thermoresistibile_atcc_19527 Mycobacterium thermoresistibile atcc 19527~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T3W OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=3T3W FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3t3w]] is a 6 chain structure with sequence from [https://en.wikipedia.org/wiki/Myct3 Myct3]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T3W OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3T3W FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=IOD:IODIDE+ION'>IOD</scene>, <scene name='pdbligand=TRS:2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL'>TRS</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=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=IOD:IODIDE+ION'>IOD</scene>, <scene name='pdbligand=TRS:2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL'>TRS</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">KEK_13288, NODE_3842_LENGTH_7261_COV_7.913097_27 ([~~http~~://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1078020 ~~Mycobacterium thermoresistibile ATCC 19527~~])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">KEK_13288, NODE_3842_LENGTH_7261_COV_7.913097_27 ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1078020 MYCT3])</td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://en.wikipedia.org/wiki/Enoyl-CoA_hydratase Enoyl-CoA hydratase], with EC number [~~http~~://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.17 4.2.1.17] </span></td></tr>	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Enoyl-CoA_hydratase Enoyl-CoA hydratase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.17 4.2.1.17] </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=3t3w FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t3w OCA], [~~http~~://pdbe.org/3t3w PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=3t3w RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/3t3w PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=3t3w 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=3t3w FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t3w OCA], [https://pdbe.org/3t3w PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3t3w RCSB], [https://www.ebi.ac.uk/pdbsum/3t3w PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3t3w ProSAT]</span></td></tr>
	</table>		</table>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
Line 18:		Line 18:
	</div>		</div>
	<div class="pdbe-citations 3t3w" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 3t3w" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Enoyl-CoA hydratase 3D structures\|Enoyl-CoA hydratase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 23:		Line 26:
	</StructureSection>		</StructureSection>
	[[Category: Enoyl-CoA hydratase]]		[[Category: Enoyl-CoA hydratase]]
-	[[Category: ~~Mycobacterium thermoresistibile atcc 19527~~]]	+	[[Category: Large Structures]]
		+	[[Category: Myct3]]
	[[Category: Structural genomic]]		[[Category: Structural genomic]]
	[[Category: Enoyl-coa hydratase]]		[[Category: Enoyl-coa hydratase]]
	[[Category: Lyase]]		[[Category: Lyase]]
	[[Category: Ssgcid]]		[[Category: Ssgcid]]

OCA at 18:42, 1 February 2017

OCA — Wed, 01 Feb 2017 18:42:35 GMT

←Older revision		Revision as of 18:42, 1 February 2017
Line 1:		Line 1:
		+
	==Crystal structure of probable enoyl-COA hydratase from mycobacterium thermoresistibile==		==Crystal structure of probable enoyl-COA hydratase from mycobacterium thermoresistibile==
	<StructureSection load='3t3w' size='340' side='right' caption='[[3t3w]], [[Resolution\|resolution]] 1.80Å' scene=''>		<StructureSection load='3t3w' size='340' side='right' caption='[[3t3w]], [[Resolution\|resolution]] 1.80Å' scene=''>
Line 6:		Line 7:
	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">KEK_13288, NODE_3842_LENGTH_7261_COV_7.913097_27 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1078020 Mycobacterium thermoresistibile ATCC 19527])</td></tr>		<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">KEK_13288, NODE_3842_LENGTH_7261_COV_7.913097_27 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1078020 Mycobacterium thermoresistibile ATCC 19527])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Enoyl-CoA_hydratase Enoyl-CoA hydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.17 4.2.1.17] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Enoyl-CoA_hydratase Enoyl-CoA hydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.17 4.2.1.17] </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=3t3w FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t3w OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3t3w RCSB], [http://www.ebi.ac.uk/pdbsum/3t3w 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=3t3w FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t3w OCA], [http://pdbe.org/3t3w PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3t3w RCSB], [http://www.ebi.ac.uk/pdbsum/3t3w PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3t3w ProSAT]</span></td></tr>
	</table>		</table>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
Line 16:		Line 17:
	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 3t3w" style="background-color:#fffaf0;"></div>
-	==~~See Also==~~	+
-	*[[Enoyl-CoA hydratase\|Enoyl-~~CoA hydratase]]~~	+
	== References ==		== References ==
	<references/>		<references/>

OCA at 06:51, 22 April 2015

OCA — Wed, 22 Apr 2015 06:51:03 GMT

←Older revision		Revision as of 06:51, 22 April 2015
Line 2:		Line 2:
	<StructureSection load='3t3w' size='340' side='right' caption='[[3t3w]], [[Resolution\|resolution]] 1.80Å' scene=''>		<StructureSection load='3t3w' size='340' side='right' caption='[[3t3w]], [[Resolution\|resolution]] 1.80Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3t3w]] is a 6 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Mycobacterium_thermoresistibile~~ Mycobacterium thermoresistibile]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T3W OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3T3W FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3t3w]] is a 6 chain structure with sequence from [http://en.wikipedia.org/wiki/Mycobacterium_thermoresistibile_atcc_19527 Mycobacterium thermoresistibile atcc 19527]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T3W OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3T3W FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=IOD:IODIDE+ION'>IOD</scene>, <scene name='pdbligand=TRS:2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL'>TRS</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=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=IOD:IODIDE+ION'>IOD</scene>, <scene name='pdbligand=TRS:2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL'>TRS</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">KEK_13288, NODE_3842_LENGTH_7261_COV_7.913097_27 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=~~1797~~ Mycobacterium thermoresistibile])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">KEK_13288, NODE_3842_LENGTH_7261_COV_7.913097_27 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1078020 Mycobacterium thermoresistibile ATCC 19527])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Enoyl-CoA_hydratase Enoyl-CoA hydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.17 4.2.1.17] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Enoyl-CoA_hydratase Enoyl-CoA hydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.17 4.2.1.17] </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=3t3w FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t3w OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3t3w RCSB], [http://www.ebi.ac.uk/pdbsum/3t3w 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=3t3w FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t3w OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3t3w RCSB], [http://www.ebi.ac.uk/pdbsum/3t3w PDBsum]</span></td></tr>
	</table>		</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	High-resolution three-dimensional structures of essential Mycobacterium tuberculosis (Mtb) proteins provide templates for TB drug design, but are available for only a small fraction of the Mtb proteome. Here we evaluate an intra-genus "homolog-rescue" strategy to increase the structural information available for TB drug discovery by using mycobacterial homologs with conserved active sites. Of 179 potential TB drug targets selected for x-ray structure determination, only 16 yielded a crystal structure. By adding 1675 homologs from nine other mycobacterial species to the pipeline, structures representing an additional 52 otherwise intractable targets were solved. To determine whether these homolog structures would be useful surrogates in TB drug design, we compared the active sites of 106 pairs of Mtb and non-TB mycobacterial (NTM) enzyme homologs with experimentally determined structures, using three metrics of active site similarity, including superposition of continuous pharmacophoric property distributions. Pair-wise structural comparisons revealed that 19/22 pairs with >55% overall sequence identity had active site Calpha RMSD <1 A, >85% side chain identity, and >/=80% PSAPF (similarity based on pharmacophoric properties) indicating highly conserved active site shape and chemistry. Applying these results to the 52 NTM structures described above, 41 shared >55% sequence identity with the Mtb target, thus increasing the effective structural coverage of the 179 Mtb targets over three-fold (from 9% to 32%). The utility of these structures in TB drug design can be tested by designing inhibitors using the homolog structure and assaying the cognate Mtb enzyme; a promising test case, Mtb cytidylate kinase, is described. The homolog-rescue strategy evaluated here for TB is also generalizable to drug targets for other diseases.
		+
		+	Increasing the structural coverage of tuberculosis drug targets.,Baugh L, Phan I, Begley DW, Clifton MC, Armour B, Dranow DM, Taylor BM, Muruthi MM, Abendroth J, Fairman JW, Fox D 3rd, Dieterich SH, Staker BL, Gardberg AS, Choi R, Hewitt SN, Napuli AJ, Myers J, Barrett LK, Zhang Y, Ferrell M, Mundt E, Thompkins K, Tran N, Lyons-Abbott S, Abramov A, Sekar A, Serbzhinskiy D, Lorimer D, Buchko GW, Stacy R, Stewart LJ, Edwards TE, Van Voorhis WC, Myler PJ Tuberculosis (Edinb). 2014 Dec 19. pii: S1472-9792(14)20565-8. doi:, 10.1016/j.tube.2014.12.003. PMID:25613812<ref>PMID:25613812</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+
		+	==See Also==
		+	*[[Enoyl-CoA hydratase\|Enoyl-CoA hydratase]]
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	[[Category: Enoyl-CoA hydratase]]		[[Category: Enoyl-CoA hydratase]]
-	[[Category: Mycobacterium thermoresistibile]]	+	[[Category: Mycobacterium thermoresistibile atcc 19527]]
	[[Category: Structural genomic]]		[[Category: Structural genomic]]
	[[Category: Enoyl-coa hydratase]]		[[Category: Enoyl-coa hydratase]]
	[[Category: Lyase]]		[[Category: Lyase]]
	[[Category: Ssgcid]]		[[Category: Ssgcid]]

OCA at 11:52, 9 December 2014

OCA — Tue, 09 Dec 2014 11:52:35 GMT

←Older revision		Revision as of 11:52, 9 December 2014
Line 1:		Line 1:
-	~~[[Image:3t3w.png\|left\|200px]]~~	+	==Crystal structure of probable enoyl-COA hydratase from mycobacterium thermoresistibile==
-		+	<StructureSection load='3t3w' size='340' side='right' caption='[[3t3w]], [[Resolution\|resolution]] 1.80Å' scene=''>
-	~~{{STRUCTURE_3t3w\| PDB=3t3w \| SCENE= }}~~	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>[[3t3w]] is a 6 chain structure with sequence from [http://en.wikipedia.org/wiki/Mycobacterium_thermoresistibile Mycobacterium thermoresistibile]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T3W OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3T3W FirstGlance]. <br>
-	===Crystal structure of probable enoyl-COA hydratase from mycobacterium thermoresistibile===	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=IOD:IODIDE+ION'>IOD</scene>, <scene name='pdbligand=TRS:2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL'>TRS</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">KEK_13288, NODE_3842_LENGTH_7261_COV_7.913097_27 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1797 Mycobacterium thermoresistibile])</td></tr>
-		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Enoyl-CoA_hydratase Enoyl-CoA hydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.17 4.2.1.17] </span></td></tr>
-	==~~About this Structure~~==	+	<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=3t3w FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t3w OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3t3w RCSB], [http://www.ebi.ac.uk/pdbsum/3t3w PDBsum]</span></td></tr>
-	[[3t3w]] is a 6 chain structure with sequence from [http://en.wikipedia.org/wiki/Mycobacterium_thermoresistibile Mycobacterium thermoresistibile]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T3W OCA].	+	</table>
		+	__TOC__
		+	</StructureSection>
	[[Category: Enoyl-CoA hydratase]]		[[Category: Enoyl-CoA hydratase]]
	[[Category: Mycobacterium thermoresistibile]]		[[Category: Mycobacterium thermoresistibile]]
-	[[Category: ~~SSGCID, Seattle~~ Structural ~~Genomics Center for Infectious Disease.~~]]	+	[[Category: Structural genomic]]
	[[Category: Enoyl-coa hydratase]]		[[Category: Enoyl-coa hydratase]]
	[[Category: Lyase]]		[[Category: Lyase]]
-	[[Category: Seattle structural genomics center for infectious disease]]
	[[Category: Ssgcid]]		[[Category: Ssgcid]]
-	[[Category: Structural genomic]]

OCA at 10:40, 19 December 2012

OCA — Wed, 19 Dec 2012 10:40:24 GMT

←Older revision		Revision as of 10:40, 19 December 2012
Line 1:		Line 1:
-	[[Image:3t3w.~~jpg~~\|left\|200px]]	+	[[Image:3t3w.png\|left\|200px]]

-	<!--
-	The line below this paragraph, containing "STRUCTURE_3t3w", 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_3t3w\| PDB=3t3w \| SCENE= }}		{{STRUCTURE_3t3w\| PDB=3t3w \| SCENE= }}

Line 14:		Line 8:
	==About this Structure==		==About this Structure==
	[[3t3w]] is a 6 chain structure with sequence from [http://en.wikipedia.org/wiki/Mycobacterium_thermoresistibile Mycobacterium thermoresistibile]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T3W OCA].		[[3t3w]] is a 6 chain structure with sequence from [http://en.wikipedia.org/wiki/Mycobacterium_thermoresistibile Mycobacterium thermoresistibile]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T3W OCA].
		+	[[Category: Enoyl-CoA hydratase]]
	[[Category: Mycobacterium thermoresistibile]]		[[Category: Mycobacterium thermoresistibile]]
	[[Category: SSGCID, Seattle Structural Genomics Center for Infectious Disease.]]		[[Category: SSGCID, Seattle Structural Genomics Center for Infectious Disease.]]

OCA at 06:35, 14 September 2011

OCA — Wed, 14 Sep 2011 06:35:22 GMT

←Older revision		Revision as of 06:35, 14 September 2011
Line 1:		Line 1:
-	~~'''Unreleased structure'''~~	+	[[Image:3t3w.jpg\|left\|200px]]

-	The ~~entry 3t3w~~ is ~~ON HOLD~~	+	<!--
		+	The line below this paragraph, containing "STRUCTURE_3t3w", 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_3t3w\| PDB=3t3w \| SCENE= }}

-	~~Authors: Seattle Structural Genomics Center for Infectious Disease (SSGCID)~~	+	===Crystal structure of probable enoyl-COA hydratase from mycobacterium thermoresistibile===

-	~~Description: Crystal~~ structure ~~of probable enoyl-COA hydratase~~ from ~~mycobacterium~~ thermoresistibile	+
		+	==About this Structure==
		+	[[3t3w]] is a 6 chain structure with sequence from [http://en.wikipedia.org/wiki/Mycobacterium_thermoresistibile Mycobacterium thermoresistibile]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T3W OCA].
		+	[[Category: Mycobacterium thermoresistibile]]
		+	[[Category: SSGCID, Seattle Structural Genomics Center for Infectious Disease.]]
		+	[[Category: Enoyl-coa hydratase]]
		+	[[Category: Lyase]]
		+	[[Category: Seattle structural genomics center for infectious disease]]
		+	[[Category: Ssgcid]]
		+	[[Category: Structural genomic]]

OCA: Protected "3t3w" [edit=sysop:move=sysop]

OCA — Wed, 03 Aug 2011 08:25:59 GMT

Protected "3t3w" [edit=sysop:move=sysop]

←Older revision

Revision as of 08:25, 3 August 2011

OCA: New page: '''Unreleased structure''' The entry 3t3w is ON HOLD Authors: Seattle Structural Genomics Center for Infectious Disease (SSGCID) Description: Crystal structure of probable enoyl-COA hy...

OCA — Wed, 03 Aug 2011 08:25:57 GMT

New page: '''Unreleased structure''' The entry 3t3w is ON HOLD Authors: Seattle Structural Genomics Center for Infectious Disease (SSGCID) Description: Crystal structure of probable enoyl-COA hy...

New page

'''Unreleased structure'''

The entry 3t3w is ON HOLD

Authors: Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Description: Crystal structure of probable enoyl-COA hydratase from mycobacterium thermoresistibile