3ras - Revision history

OCA at 10:53, 21 February 2024

2024-02-21T10:53:28Z

←Older revision		Revision as of 10:53, 21 February 2024
Line 3:		Line 3:
	<StructureSection load='3ras' size='340' side='right'caption='[[3ras]], [[Resolution\|resolution]] 2.55Å' scene=''>		<StructureSection load='3ras' size='340' side='right'caption='[[3ras]], [[Resolution\|resolution]] 2.55Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3ras]] is a 2 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=3RAS OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3RAS FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3ras]] is a 2 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=3RAS OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3RAS FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DCV:[(1R)-3-[ACETYL(HYDROXY)AMINO]-1-(3,4-DICHLOROPHENYL)PROPYL]PHOSPHONIC+ACID'>DCV</scene>, <scene name='pdbligand=FM5:3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOSPHONIC+ACID'>FM5</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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]] 2.55Å</td></tr>
-	~~<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[2jcz\|2jcz]], [[2jcv\|2jcv]]</div></td></tr>~~	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DCV:[(1R)-3-[ACETYL(HYDROXY)AMINO]-1-(3,4-DICHLOROPHENYL)PROPYL]PHOSPHONIC+ACID'>DCV</scene>, <scene name='pdbligand=FM5:3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOSPHONIC+ACID'>FM5</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">dxr, Rv2870c, MT2938, MTCY274.01c ([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-deoxy-D-xylulose-5-phosphate_reductoisomerase 1-deoxy-D-xylulose-5-phosphate reductoisomerase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.267 1.1.1.267] </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=3ras FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ras OCA], [https://pdbe.org/3ras PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3ras RCSB], [https://www.ebi.ac.uk/pdbsum/3ras PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3ras 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=3ras FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ras OCA], [https://pdbe.org/3ras PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3ras RCSB], [https://www.ebi.ac.uk/pdbsum/3ras PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3ras ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[https://www.uniprot.org/uniprot/DXR_MYCTU DXR_MYCTU]] Catalyzes the NADP-dependent rearrangement and reduction of 1-deoxy-D-xylulose-5-phosphate (DXP) to 2-C-methyl-D-erythritol 4-phosphate (MEP) (By similarity).	+	[https://www.uniprot.org/uniprot/DXR_MYCTU DXR_MYCTU] Catalyzes the NADP-dependent rearrangement and reduction of 1-deoxy-D-xylulose-5-phosphate (DXP) to 2-C-methyl-D-erythritol 4-phosphate (MEP) (By similarity).
-	~~<div style="background-color:#fffaf0;">~~	+
-	~~== Publication Abstract from PubMed ==~~	+
-	1-Deoxy-D-xylulose-5-phosphate reductoisomerase (DXR) is a novel target for developing new antibacterial (including anti-tuberculosis) and antimalaria drugs. 41 lipophilic phosphonates, representing a new class of DXR inhibitors, were synthesized, among which 5-phenylpyridin-2-ylmethylphosphonic acid possesses the most activity against E. coli DXR (EcDXR) with a Ki of 420 nM. Structure activity relationships (SAR) are discussed, which can be rationalized using our EcDXR:inhibitor structures, and a predictive quantitative SAR (QSAR) model is also developed. Since inhibition studies of DXR from Mycobacterium tuberculosis (MtDXR) have not been well performed, 48 EcDXR inhibitors with a broad chemical diversity were found, however, to generally exhibit considerably reduced activity against MtDXR. The crystal structure of a MtDXR:inhibitor complex reveals the flexible loop containing the residues 198-208 has no strong interactions with the 3,4-dichlorophenyl group of the inhibitor, representing a structural basis for the reduced activity. Overall, these results provide implications in the future design and development of potent DXR inhibitors.	+
-		+
-	Inhibition of 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase by Lipophilic Phosphonates: SAR, QSAR and Crystallographic Studies.,Deng L, Diao J, Chen P, Pujari V, Yao Y, Cheng G, Crick DC, Prasad BV, Song Y J Med Chem. 2011 May 11. PMID:21561155<ref>PMID:21561155</ref>	+
-		+
-	~~From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>~~	+
-	~~</div>~~	+
-	~~<div class="pdbe-citations 3ras" style="background-color:#fffaf0;"></div>~~	+

	==See Also==		==See Also==
-	*[[DXP reductoisomerase\|DXP reductoisomerase]]	+	*[[DXP reductoisomerase 3D Structures\|DXP reductoisomerase 3D Structures]]
-	~~== References ==~~	+
-	~~<references/>~~	+
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: 1-deoxy-D-xylulose-5-phosphate reductoisomerase]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Deng, L]]	+	[[Category: Mycobacterium tuberculosis]]
-	[[Category: Diao, J]]	+	[[Category: Deng L]]
-	[[Category: Prasad~~, B V.V~~]]	+	[[Category: Diao J]]
-	[[Category: Song, Y]]	+	[[Category: Prasad BVV]]
-	~~[[Category: 1-deoxy-d-xylulose 5-phosphate reductoisomerase]]~~	+	[[Category: Song Y]]
-	~~[[Category: Doxp/mep pathway]]~~	+
-	~~[[Category: Isoprene biosynthesis]]~~	+
-	~~[[Category: Oxidoreductase]]~~	+
-	~~[[Category: Oxidoreductase-oxidoreductase inhibitor complex~~]]	+

OCA at 05:55, 15 June 2022

2022-06-15T05:55:52Z

←Older revision		Revision as of 05:55, 15 June 2022
Line 1:		Line 1:

	==Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) complexed with a lipophilic phosphonate inhibitor==		==Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) complexed with a lipophilic phosphonate inhibitor==
-	<StructureSection load='3ras' size='340' side='right' caption='[[3ras]], [[Resolution\|resolution]] 2.55Å' scene=''>	+	<StructureSection load='3ras' size='340' side='right'caption='[[3ras]], [[Resolution\|resolution]] 2.55Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3ras]] is a 2 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=3RAS OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=3RAS FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3ras]] is a 2 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=3RAS OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3RAS FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DCV:[(1R)-3-[ACETYL(HYDROXY)AMINO]-1-(3,4-DICHLOROPHENYL)PROPYL]PHOSPHONIC+ACID'>DCV</scene>, <scene name='pdbligand=FM5:3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOSPHONIC+ACID'>FM5</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DCV:[(1R)-3-[ACETYL(HYDROXY)AMINO]-1-(3,4-DICHLOROPHENYL)PROPYL]PHOSPHONIC+ACID'>DCV</scene>, <scene name='pdbligand=FM5:3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOSPHONIC+ACID'>FM5</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[2jcz\|2jcz]], [[2jcv\|2jcv]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[2jcz\|2jcz]], [[2jcv\|2jcv]]</div></td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">dxr, Rv2870c, MT2938, MTCY274.01c ([~~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">dxr, Rv2870c, MT2938, MTCY274.01c ([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-deoxy-D-xylulose-5-phosphate_reductoisomerase 1-deoxy-D-xylulose-5-phosphate reductoisomerase], with EC number [~~http~~://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.267 1.1.1.267] </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-deoxy-D-xylulose-5-phosphate_reductoisomerase 1-deoxy-D-xylulose-5-phosphate reductoisomerase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.267 1.1.1.267] </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=3ras FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ras OCA], [~~http~~://pdbe.org/3ras PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=3ras RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/3ras PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=3ras 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=3ras FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ras OCA], [https://pdbe.org/3ras PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3ras RCSB], [https://www.ebi.ac.uk/pdbsum/3ras PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3ras ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[~~http~~://www.uniprot.org/uniprot/DXR_MYCTU DXR_MYCTU]] Catalyzes the NADP-dependent rearrangement and reduction of 1-deoxy-D-xylulose-5-phosphate (DXP) to 2-C-methyl-D-erythritol 4-phosphate (MEP) (By similarity).	+	[[https://www.uniprot.org/uniprot/DXR_MYCTU DXR_MYCTU]] Catalyzes the NADP-dependent rearrangement and reduction of 1-deoxy-D-xylulose-5-phosphate (DXP) to 2-C-methyl-D-erythritol 4-phosphate (MEP) (By similarity).
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 29:		Line 29:
	</StructureSection>		</StructureSection>
	[[Category: 1-deoxy-D-xylulose-5-phosphate reductoisomerase]]		[[Category: 1-deoxy-D-xylulose-5-phosphate reductoisomerase]]
		+	[[Category: Large Structures]]
	[[Category: Deng, L]]		[[Category: Deng, L]]
	[[Category: Diao, J]]		[[Category: Diao, J]]

OCA at 06:51, 5 August 2016

2016-08-05T06:51:56Z

←Older revision		Revision as of 06:51, 5 August 2016
Line 1:		Line 1:
		+
	==Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) complexed with a lipophilic phosphonate inhibitor==		==Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) complexed with a lipophilic phosphonate inhibitor==
	<StructureSection load='3ras' size='340' side='right' caption='[[3ras]], [[Resolution\|resolution]] 2.55Å' scene=''>		<StructureSection load='3ras' size='340' side='right' caption='[[3ras]], [[Resolution\|resolution]] 2.55Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3ras]] is a 2 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=3RAS OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3RAS FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3ras]] is a 2 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=3RAS OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3RAS FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DCV:[(1R)-3-[ACETYL(HYDROXY)AMINO]-1-(3,4-DICHLOROPHENYL)PROPYL]PHOSPHONIC+ACID'>DCV</scene>, <scene name='pdbligand=FM5:3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOSPHONIC+ACID'>FM5</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DCV:[(1R)-3-[ACETYL(HYDROXY)AMINO]-1-(3,4-DICHLOROPHENYL)PROPYL]PHOSPHONIC+ACID'>DCV</scene>, <scene name='pdbligand=FM5:3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOSPHONIC+ACID'>FM5</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[2jcz\|2jcz]], [[2jcv\|2jcv]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[2jcz\|2jcz]], [[2jcv\|2jcv]]</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">dxr, Rv2870c, MT2938, MTCY274.01c ([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">dxr, Rv2870c, MT2938, MTCY274.01c ([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/1-deoxy-D-xylulose-5-phosphate_reductoisomerase 1-deoxy-D-xylulose-5-phosphate reductoisomerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.267 1.1.1.267] </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-deoxy-D-xylulose-5-phosphate_reductoisomerase 1-deoxy-D-xylulose-5-phosphate reductoisomerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.267 1.1.1.267] </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=3ras FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ras OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3ras RCSB], [http://www.ebi.ac.uk/pdbsum/3ras 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=3ras FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ras OCA], [http://pdbe.org/3ras PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3ras RCSB], [http://www.ebi.ac.uk/pdbsum/3ras PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3ras 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 3ras" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[DXP reductoisomerase\|DXP reductoisomerase]]
	== References ==		== References ==
	<references/>		<references/>
Line 24:		Line 29:
	</StructureSection>		</StructureSection>
	[[Category: 1-deoxy-D-xylulose-5-phosphate reductoisomerase]]		[[Category: 1-deoxy-D-xylulose-5-phosphate reductoisomerase]]
-	[[Category: Mycobacterium tuberculosis]]
	[[Category: Deng, L]]		[[Category: Deng, L]]
	[[Category: Diao, J]]		[[Category: Diao, J]]

OCA at 23:59, 24 December 2014

2014-12-24T23:59:40Z

←Older revision		Revision as of 23:59, 24 December 2014
Line 3:		Line 3:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[3ras]] is a 2 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=3RAS OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3RAS FirstGlance]. <br>		<table><tr><td colspan='2'>[[3ras]] is a 2 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=3RAS OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3RAS FirstGlance]. <br>
-	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DCV:[(1R)-3-[ACETYL(HYDROXY)AMINO]-1-(3,4-DICHLOROPHENYL)PROPYL]PHOSPHONIC+ACID'>DCV</scene>, <scene name='pdbligand=FM5:3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOSPHONIC+ACID'>FM5</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene><br>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DCV:[(1R)-3-[ACETYL(HYDROXY)AMINO]-1-(3,4-DICHLOROPHENYL)PROPYL]PHOSPHONIC+ACID'>DCV</scene>, <scene name='pdbligand=FM5:3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOSPHONIC+ACID'>FM5</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
-	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[2jcz\|2jcz]], [[2jcv\|2jcv]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[2jcz\|2jcz]], [[2jcv\|2jcv]]</td></tr>
-	<tr><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">dxr, Rv2870c, MT2938, MTCY274.01c ([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">dxr, Rv2870c, MT2938, MTCY274.01c ([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/1-deoxy-D-xylulose-5-phosphate_reductoisomerase 1-deoxy-D-xylulose-5-phosphate reductoisomerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.267 1.1.1.267] </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-deoxy-D-xylulose-5-phosphate_reductoisomerase 1-deoxy-D-xylulose-5-phosphate reductoisomerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.267 1.1.1.267] </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=3ras FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ras OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3ras RCSB], [http://www.ebi.ac.uk/pdbsum/3ras 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=3ras FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ras OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3ras RCSB], [http://www.ebi.ac.uk/pdbsum/3ras PDBsum]</span></td></tr>
-	<table>	+	</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/DXR_MYCTU DXR_MYCTU]] Catalyzes the NADP-dependent rearrangement and reduction of 1-deoxy-D-xylulose-5-phosphate (DXP) to 2-C-methyl-D-erythritol 4-phosphate (MEP) (By similarity).
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 15:		Line 17:
	Inhibition of 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase by Lipophilic Phosphonates: SAR, QSAR and Crystallographic Studies.,Deng L, Diao J, Chen P, Pujari V, Yao Y, Cheng G, Crick DC, Prasad BV, Song Y J Med Chem. 2011 May 11. PMID:21561155<ref>PMID:21561155</ref>		Inhibition of 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase by Lipophilic Phosphonates: SAR, QSAR and Crystallographic Studies.,Deng L, Diao J, Chen P, Pujari V, Yao Y, Cheng G, Crick DC, Prasad BV, Song Y J Med Chem. 2011 May 11. PMID:21561155<ref>PMID:21561155</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: 1-deoxy-D-xylulose-5-phosphate reductoisomerase]]		[[Category: 1-deoxy-D-xylulose-5-phosphate reductoisomerase]]
	[[Category: Mycobacterium tuberculosis]]		[[Category: Mycobacterium tuberculosis]]
-	[[Category: Deng, L.]]	+	[[Category: Deng, L]]
-	[[Category: Diao, J.]]	+	[[Category: Diao, J]]
-	[[Category: Prasad, B V.V.]]	+	[[Category: Prasad, B V.V]]
-	[[Category: Song, Y.]]	+	[[Category: Song, Y]]
	[[Category: 1-deoxy-d-xylulose 5-phosphate reductoisomerase]]		[[Category: 1-deoxy-d-xylulose 5-phosphate reductoisomerase]]
	[[Category: Doxp/mep pathway]]		[[Category: Doxp/mep pathway]]

OCA at 04:46, 5 June 2014

2014-06-05T04:46:19Z

←Older revision		Revision as of 04:46, 5 June 2014
Line 1:		Line 1:
-	[[~~Image:~~3ras.~~png~~\|~~left~~\|~~200px~~]]	+	==Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) complexed with a lipophilic phosphonate inhibitor==
		+	<StructureSection load='3ras' size='340' side='right' caption='[[3ras]], [[Resolution\|resolution]] 2.55Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[3ras]] is a 2 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=3RAS OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3RAS FirstGlance]. <br>
		+	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DCV:[(1R)-3-[ACETYL(HYDROXY)AMINO]-1-(3,4-DICHLOROPHENYL)PROPYL]PHOSPHONIC+ACID'>DCV</scene>, <scene name='pdbligand=FM5:3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOSPHONIC+ACID'>FM5</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene><br>
		+	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[2jcz\|2jcz]], [[2jcv\|2jcv]]</td></tr>
		+	<tr><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">dxr, Rv2870c, MT2938, MTCY274.01c ([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/1-deoxy-D-xylulose-5-phosphate_reductoisomerase 1-deoxy-D-xylulose-5-phosphate reductoisomerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.267 1.1.1.267] </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=3ras FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ras OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3ras RCSB], [http://www.ebi.ac.uk/pdbsum/3ras PDBsum]</span></td></tr>
		+	<table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	1-Deoxy-D-xylulose-5-phosphate reductoisomerase (DXR) is a novel target for developing new antibacterial (including anti-tuberculosis) and antimalaria drugs. 41 lipophilic phosphonates, representing a new class of DXR inhibitors, were synthesized, among which 5-phenylpyridin-2-ylmethylphosphonic acid possesses the most activity against E. coli DXR (EcDXR) with a Ki of 420 nM. Structure activity relationships (SAR) are discussed, which can be rationalized using our EcDXR:inhibitor structures, and a predictive quantitative SAR (QSAR) model is also developed. Since inhibition studies of DXR from Mycobacterium tuberculosis (MtDXR) have not been well performed, 48 EcDXR inhibitors with a broad chemical diversity were found, however, to generally exhibit considerably reduced activity against MtDXR. The crystal structure of a MtDXR:inhibitor complex reveals the flexible loop containing the residues 198-208 has no strong interactions with the 3,4-dichlorophenyl group of the inhibitor, representing a structural basis for the reduced activity. Overall, these results provide implications in the future design and development of potent DXR inhibitors.

-	~~{{STRUCTURE_3ras\| PDB=3ras \| SCENE= }}~~	+	Inhibition of 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase by Lipophilic Phosphonates: SAR, QSAR and Crystallographic Studies.,Deng L, Diao J, Chen P, Pujari V, Yao Y, Cheng G, Crick DC, Prasad BV, Song Y J Med Chem. 2011 May 11. PMID:21561155<ref>PMID:21561155</ref>

-	~~===Crystal structure~~ of ~~1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) complexed with a lipophilic phosphonate inhibitor===~~	+	From MEDLINEÂ®/PubMedÂ®, a database of the U.S. National Library of Medicine.<br>
-		+	</div>
-	~~{{ABSTRACT_PUBMED_21561155}}~~	+	== References ==
-		+	<references/>
-	~~==About this Structure==~~	+	__TOC__
-	~~[[3ras]] is a 2 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=3RAS OCA].~~	+	</StructureSection>
-		+
-	==~~Reference~~==	+
-	<~~ref group="xtra">PMID:021561155<~~/~~ref~~><~~references group="xtra"~~/>	+
	[[Category: 1-deoxy-D-xylulose-5-phosphate reductoisomerase]]		[[Category: 1-deoxy-D-xylulose-5-phosphate reductoisomerase]]
	[[Category: Mycobacterium tuberculosis]]		[[Category: Mycobacterium tuberculosis]]

OCA at 06:13, 25 July 2012

2012-07-25T06:13:32Z

←Older revision		Revision as of 06:13, 25 July 2012
Line 1:		Line 1:
	[[Image:3ras.png\|left\|200px]]		[[Image:3ras.png\|left\|200px]]

-	<!--
-	The line below this paragraph, containing "STRUCTURE_3ras", 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_3ras\| PDB=3ras \| SCENE= }}		{{STRUCTURE_3ras\| PDB=3ras \| SCENE= }}

	===Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) complexed with a lipophilic phosphonate inhibitor===		===Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) complexed with a lipophilic phosphonate inhibitor===

-
-	<!--
-	The line below this paragraph, {{ABSTRACT_PUBMED_21561155}}, adds the Publication Abstract to the page
-	(as it appears on PubMed at http://www.pubmed.gov), where 21561155 is the PubMed ID number.
-	-->
	{{ABSTRACT_PUBMED_21561155}}		{{ABSTRACT_PUBMED_21561155}}

Line 33:		Line 22:
	[[Category: Isoprene biosynthesis]]		[[Category: Isoprene biosynthesis]]
	[[Category: Oxidoreductase]]		[[Category: Oxidoreductase]]
-	[[Category: Oxidoreductase-inhibitor complex]]	+	[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]

OCA at 05:41, 20 July 2011

2011-07-20T05:41:41Z

←Older revision		Revision as of 05:41, 20 July 2011
Line 1:		Line 1:
-	[[Image:3ras.~~jpg~~\|left\|200px]]	+	[[Image:3ras.png\|left\|200px]]

	<!--		<!--
Line 29:		Line 29:
	[[Category: Prasad, B V.V.]]		[[Category: Prasad, B V.V.]]
	[[Category: Song, Y.]]		[[Category: Song, Y.]]
		+	[[Category: 1-deoxy-d-xylulose 5-phosphate reductoisomerase]]
		+	[[Category: Doxp/mep pathway]]
		+	[[Category: Isoprene biosynthesis]]
		+	[[Category: Oxidoreductase]]
		+	[[Category: Oxidoreductase-inhibitor complex]]

OCA at 05:37, 25 May 2011

2011-05-25T05:37:22Z

←Older revision		Revision as of 05:37, 25 May 2011
Line 1:		Line 1:
-	~~'''Unreleased structure'''~~	+	[[Image:3ras.jpg\|left\|200px]]

-	The ~~entry 3ras~~ is ~~ON HOLD~~ ~~until Paper Publication~~	+	<!--
		+	The line below this paragraph, containing "STRUCTURE_3ras", 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_3ras\| PDB=3ras \| SCENE= }}

-	~~Authors: Diao, J., Deng, L., Prasad, B.V.V., Song, Y.~~	+	===Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) complexed with a lipophilic phosphonate inhibitor===

-	~~Description~~: ~~Crystal~~ structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase ~~complexed with a lipophilic phosphonate inhibitor~~	+
		+	<!--
		+	The line below this paragraph, {{ABSTRACT_PUBMED_21561155}}, adds the Publication Abstract to the page
		+	(as it appears on PubMed at http://www.pubmed.gov), where 21561155 is the PubMed ID number.
		+	-->
		+	{{ABSTRACT_PUBMED_21561155}}
		+
		+	==About this Structure==
		+	[[3ras]] is a 2 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=3RAS OCA].
		+
		+	==Reference==
		+	<ref group="xtra">PMID:021561155</ref><references group="xtra"/>
		+	[[Category: 1-deoxy-D-xylulose-5-phosphate reductoisomerase]]
		+	[[Category: Mycobacterium tuberculosis]]
		+	[[Category: Deng, L.]]
		+	[[Category: Diao, J.]]
		+	[[Category: Prasad, B V.V.]]
		+	[[Category: Song, Y.]]

OCA at 10:19, 21 April 2011

2011-04-21T10:19:50Z

←Older revision		Revision as of 10:19, 21 April 2011
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

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

	Authors: Diao, J., Deng, L., Prasad, B.V.V., Song, Y.		Authors: Diao, J., Deng, L., Prasad, B.V.V., Song, Y.

	Description: Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase complexed with a lipophilic phosphonate inhibitor		Description: Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase complexed with a lipophilic phosphonate inhibitor

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

2011-04-06T08:41:57Z

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

←Older revision

Revision as of 08:41, 6 April 2011