3dat - Revision history

OCA at 12:43, 30 August 2023

2023-08-30T12:43:54Z

← Older revision		Revision as of 12:43, 30 August 2023
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	<StructureSection load='3dat' size='340' side='right'caption='[[3dat]], [[Resolution\|resolution]] 2.30Å' scene=''>		<StructureSection load='3dat' size='340' side='right'caption='[[3dat]], [[Resolution\|resolution]] 2.30Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[3dat]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/~~Bacillus_anthracis_(strain_sterne)~~ Bacillus anthracis ~~(strain sterne)~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3DAT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3DAT FirstGlance]. <br>		<table><tr><td colspan='2'>[[3dat]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Bacillus_anthracis_str._Sterne Bacillus anthracis str. Sterne]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3DAT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3DAT FirstGlance]. <br>
	</td></tr><tr id='~~ligand~~'><td class="sblockLbl"><b>[[~~Ligand~~\|~~Ligands~~:]]</b></td><td class="sblockDat" id="~~ligandDat~~">~~<scene name='pdbligand=MTX:METHOTREXATE'>MTX</scene>~~, ~~<scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</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]] 2.3Å</td></tr>
	~~<tr id='related'><td class="sblockLbl"><b>~~[[~~Related_structure~~\|~~Related:~~]]~~</b></td><td class="sblockDat"><div style='overflow: auto~~; ~~max-height: 3em;'>[[2qk8\|2qk8]]</div>~~</td></tr>		<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=MTX:METHOTREXATE'>MTX</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene></td></tr>
	<tr id='~~gene~~'><td class="sblockLbl"><b>[[~~Gene~~\|~~Gene~~:]]</b></td><td class="sblockDat"~~>dfrA, BAS2083, BA_2237, GBAA2237 ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&~~id=~~260799 Bacillus anthracis (strain Sterne)])</td~~><~~/tr>~~
	~~<tr id~~='~~activity'><td class~~=~~"sblockLbl"><b>Activity~~:~~</b~~></td><~~td class~~=~~"sblockDat"><span class~~=~~'plainlinks~~'>~~[https://en.wikipedia.org/wiki/Dihydrofolate_reductase Dihydrofolate reductase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.5.1.3 1.5.1.3]~~ </~~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=3dat FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3dat OCA], [https://pdbe.org/3dat PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3dat RCSB], [https://www.ebi.ac.uk/pdbsum/3dat PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3dat 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=3dat FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3dat OCA], [https://pdbe.org/3dat PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3dat RCSB], [https://www.ebi.ac.uk/pdbsum/3dat PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3dat ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
	[[https://www.uniprot.org/uniprot/Q81R22_BACAN Q81R22_BACAN]] Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis (By similarity).[PIRNR:PIRNR000194]		[https://www.uniprot.org/uniprot/Q81R22_BACAN Q81R22_BACAN] Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis (By similarity).[PIRNR:PIRNR000194]
	== Evolutionary Conservation ==		== Evolutionary Conservation ==
	[[Image:Consurf_key_small.gif\|200px\|right]]		[[Image:Consurf_key_small.gif\|200px\|right]]
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	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	[[Category: ~~Dihydrofolate reductase~~]]		[[Category: Bacillus anthracis str. Sterne]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
	[[Category: Bennett~~, B C~~]]		[[Category: Bennett BC]]
	[[Category: Dealwis~~, C G]]~~		[[Category: Dealwis CG]]
	~~[[Category: Adenine nucleotide binding domain]]~~
	~~[[Category: Dual-site inhibition]]~~
	~~[[Category: Oxidoreductase]]~~
	~~[[Category: Pseudo-rossmann fold~~]]

OCA at 07:58, 2 February 2022

2022-02-02T07:58:58Z

← Older revision		Revision as of 07:58, 2 February 2022
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	==Crystal structure of the ternary MTX NADPH complex of Bacillus anthracis dihydrofolate reductase==		==Crystal structure of the ternary MTX NADPH complex of Bacillus anthracis dihydrofolate reductase==
	<StructureSection load='3dat' size='340' side='right' caption='[[3dat]], [[Resolution\|resolution]] 2.30Å' scene=''>		<StructureSection load='3dat' size='340' side='right'caption='[[3dat]], [[Resolution\|resolution]] 2.30Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[3dat]] is a 1 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/Bacillus_anthracis_(strain_sterne) Bacillus anthracis (strain sterne)]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3DAT OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=3DAT FirstGlance]. <br>		<table><tr><td colspan='2'>[[3dat]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Bacillus_anthracis_(strain_sterne) Bacillus anthracis (strain sterne)]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3DAT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3DAT FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=MTX:METHOTREXATE'>MTX</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=MTX:METHOTREXATE'>MTX</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[2qk8\|2qk8]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[2qk8\|2qk8]]</div></td></tr>
	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">dfrA, BAS2083, BA_2237, GBAA2237 ([~~http~~://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=260799 Bacillus anthracis (strain Sterne)])</td></tr>		<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">dfrA, BAS2083, BA_2237, GBAA2237 ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=260799 Bacillus anthracis (strain Sterne)])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://en.wikipedia.org/wiki/Dihydrofolate_reductase Dihydrofolate reductase], with EC number [~~http~~://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.5.1.3 1.5.1.3] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Dihydrofolate_reductase Dihydrofolate reductase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.5.1.3 1.5.1.3] </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=3dat FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3dat OCA], [~~http~~://pdbe.org/3dat PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=3dat RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/3dat PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=3dat 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=3dat FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3dat OCA], [https://pdbe.org/3dat PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3dat RCSB], [https://www.ebi.ac.uk/pdbsum/3dat PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3dat ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
	[[~~http~~://www.uniprot.org/uniprot/Q81R22_BACAN Q81R22_BACAN]] Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis (By similarity).[PIRNR:PIRNR000194]		[[https://www.uniprot.org/uniprot/Q81R22_BACAN Q81R22_BACAN]] Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis (By similarity).[PIRNR:PIRNR000194]
	== Evolutionary Conservation ==		== Evolutionary Conservation ==
	[[Image:Consurf_key_small.gif\|200px\|right]]		[[Image:Consurf_key_small.gif\|200px\|right]]
	Check<jmol>		Check<jmol>
	<jmolCheckbox>		<jmolCheckbox>
	<scriptWhenChecked>select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/da/3dat_consurf.spt"</scriptWhenChecked>		<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/da/3dat_consurf.spt"</scriptWhenChecked>
	<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>		<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
	<text>to colour the structure by Evolutionary Conservation</text>		<text>to colour the structure by Evolutionary Conservation</text>
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	</div>		</div>
	<div class="pdbe-citations 3dat" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 3dat" style="background-color:#fffaf0;"></div>

			==See Also==
			*[[Dihydrofolate reductase 3D structures\|Dihydrofolate reductase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
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	</StructureSection>		</StructureSection>
	[[Category: Dihydrofolate reductase]]		[[Category: Dihydrofolate reductase]]
			[[Category: Large Structures]]
	[[Category: Bennett, B C]]		[[Category: Bennett, B C]]
	[[Category: Dealwis, C G]]		[[Category: Dealwis, C G]]

OCA at 08:45, 25 October 2017

2017-10-25T08:45:49Z

← Older revision		Revision as of 08:45, 25 October 2017
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	==Crystal structure of the ternary MTX NADPH complex of Bacillus anthracis dihydrofolate reductase==		==Crystal structure of the ternary MTX NADPH complex of Bacillus anthracis dihydrofolate reductase==
	<StructureSection load='3dat' size='340' side='right' caption='[[3dat]], [[Resolution\|resolution]] 2.30Å' scene=''>		<StructureSection load='3dat' size='340' side='right' caption='[[3dat]], [[Resolution\|resolution]] 2.30Å' scene=''>
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	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">dfrA, BAS2083, BA_2237, GBAA2237 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=260799 Bacillus anthracis (strain Sterne)])</td></tr>		<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">dfrA, BAS2083, BA_2237, GBAA2237 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=260799 Bacillus anthracis (strain Sterne)])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Dihydrofolate_reductase Dihydrofolate reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.5.1.3 1.5.1.3] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Dihydrofolate_reductase Dihydrofolate reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.5.1.3 1.5.1.3] </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=3dat FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3dat OCA], [http://pdbe.org/3dat PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3dat RCSB], [http://www.ebi.ac.uk/pdbsum/3dat 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=3dat FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3dat OCA], [http://pdbe.org/3dat PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3dat RCSB], [http://www.ebi.ac.uk/pdbsum/3dat PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3dat ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
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	</div>		</div>
	<div class="pdbe-citations 3dat" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 3dat" style="background-color:#fffaf0;"></div>

	~~==See Also==~~
	*[[Dihydrofolate reductase\|Dihydrofolate reductase]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 08:54, 7 February 2016

2016-02-07T08:54:22Z

← Older revision		Revision as of 08:54, 7 February 2016
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	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">dfrA, BAS2083, BA_2237, GBAA2237 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=260799 Bacillus anthracis (strain Sterne)])</td></tr>		<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">dfrA, BAS2083, BA_2237, GBAA2237 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=260799 Bacillus anthracis (strain Sterne)])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Dihydrofolate_reductase Dihydrofolate reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.5.1.3 1.5.1.3] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Dihydrofolate_reductase Dihydrofolate reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.5.1.3 1.5.1.3] </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=3dat FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3dat OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3dat RCSB], [http://www.ebi.ac.uk/pdbsum/3dat 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=3dat FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3dat OCA], [http://pdbe.org/3dat PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3dat RCSB], [http://www.ebi.ac.uk/pdbsum/3dat PDBsum]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
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	<text>to colour the structure by Evolutionary Conservation</text>		<text>to colour the structure by Evolutionary Conservation</text>
	</jmolCheckbox>		</jmolCheckbox>
	</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary\|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/~~chain_selection~~.php?pdb_ID=~~2ata~~ ConSurf].		</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary\|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=3dat ConSurf].
	<div style="clear:both"></div>		<div style="clear:both"></div>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
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	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 3dat" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==

OCA at 13:49, 24 December 2014

2014-12-24T13:49:31Z

← Older revision		Revision as of 13:49, 24 December 2014
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	<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=3dat FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3dat OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3dat RCSB], [http://www.ebi.ac.uk/pdbsum/3dat 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=3dat FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3dat OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3dat RCSB], [http://www.ebi.ac.uk/pdbsum/3dat PDBsum]</span></td></tr>
	</table>		</table>
			== Function ==
			[[http://www.uniprot.org/uniprot/Q81R22_BACAN Q81R22_BACAN]] Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis (By similarity).[PIRNR:PIRNR000194]
	== Evolutionary Conservation ==		== Evolutionary Conservation ==
	[[Image:Consurf_key_small.gif\|200px\|right]]		[[Image:Consurf_key_small.gif\|200px\|right]]

OCA at 07:01, 21 December 2014

2014-12-21T07:01:30Z

← Older revision		Revision as of 07:01, 21 December 2014
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	~~{{STRUCTURE_3dat\| PDB~~=3dat \| ~~SCENE~~= }}		==Crystal structure of the ternary MTX NADPH complex of Bacillus anthracis dihydrofolate reductase==
	===~~Crystal~~ structure of the ~~ternary~~ MTX NADPH ~~complex of~~ Bacillus anthracis ~~dihydrofolate~~ reductase===		<StructureSection load='3dat' size='340' side='right' caption='[[3dat]], [[Resolution\|resolution]] 2.30Å' scene=''>
	~~{{ABSTRACT_PUBMED_19374017}}~~		== Structural highlights ==
			<table><tr><td colspan='2'>[[3dat]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Bacillus_anthracis_(strain_sterne) Bacillus anthracis (strain sterne)]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3DAT OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3DAT FirstGlance]. <br>
			</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=MTX:METHOTREXATE'>MTX</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene></td></tr>
			<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[2qk8\|2qk8]]</td></tr>
			<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">dfrA, BAS2083, BA_2237, GBAA2237 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=260799 Bacillus anthracis (strain Sterne)])</td></tr>
			<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Dihydrofolate_reductase Dihydrofolate reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.5.1.3 1.5.1.3] </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=3dat FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3dat OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3dat RCSB], [http://www.ebi.ac.uk/pdbsum/3dat PDBsum]</span></td></tr>
			</table>
			== Evolutionary Conservation ==
			[[Image:Consurf_key_small.gif\|200px\|right]]
			Check<jmol>
			<jmolCheckbox>
			<scriptWhenChecked>select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/da/3dat_consurf.spt"</scriptWhenChecked>
			<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
			<text>to colour the structure by Evolutionary Conservation</text>
			</jmolCheckbox>
			</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary\|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/chain_selection.php?pdb_ID=2ata ConSurf].
			<div style="clear:both"></div>
			<div style="background-color:#fffaf0;">
			== Publication Abstract from PubMed ==
			For reasons of bioterrorism and drug resistance, it is imperative to identify and develop new molecular points of intervention against anthrax. Dihydrofolate reductase (DHFR) is a highly conserved enzyme and an established target in a number of species for a variety of chemotherapeutic programs. Recently, the crystal structure of Bacillus anthracis DHFR (baDHFR) in complex with methotrexate (MTX) was determined and, based on the structure, proposals were made for drug design strategies directed against the substrate-binding site. However, little is gleaned about the binding site for NADPH, the cofactor responsible for hydride transfer in the catalytic mechanism. In the present study, X-ray crystallography at 100 K was used to determine the structure of baDHFR in complex with MTX and NADPH. Although the NADPH binding mode is nearly identical to that seen in other DHFR ternary complex structures, the adenine moiety adopts an off-plane tilt of nearly 90 degrees and this orientation is stabilized by hydrogen bonds to functionally conserved Arg residues. A comparison of the binding site, focusing on this region, between baDHFR and the human enzyme is discussed, with an aim at designing species-selective therapeutics. Indeed, the ternary model, refined to 2.3 A resolution, provides an accurate template for testing the feasibility of identifying dual-site inhibitors, compounds that target both the substrate and cofactor-binding site. With the ternary model in hand, using in silico methods, several compounds were identified which could potentially form key bonding contacts in the substrate and cofactor-binding sites. Ultimately, two structurally distinct compounds were verified that inhibit baDHFR at low microM concentrations. The apparent Kd for one of these, (2-(3-(2-(hydroxyimino)-2-(pyridine-4-yl)-6,7-dimethylquinoxalin-2-yl)-1-( pyridine-4-yl)ethanone oxime), was measured by fluorescence spectroscopy to be 5.3 microM.

	~~==Function==~~		X-ray structure of the ternary MTX.NADPH complex of the anthrax dihydrofolate reductase: a pharmacophore for dual-site inhibitor design.,Bennett BC, Wan Q, Ahmad MF, Langan P, Dealwis CG J Struct Biol. 2009 May;166(2):162-71. PMID:19374017<ref>PMID:19374017</ref>
	~~[[http~~:~~//www~~.~~uniprot~~.~~org/uniprot/Q81R22_BACAN Q81R22_BACAN]] Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis~~ (~~By similarity~~).~~[PIRNR~~:~~PIRNR000194]~~

	~~==About this Structure==~~		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	~~[[3dat]] is~~ a ~~1 chain structure with sequence from [http://en~~.~~wikipedia~~.~~org/wiki/Bacillus_anthracis_(strain_sterne) Bacillus anthracis (strain sterne)]~~. ~~Full crystallographic information is available from [http:/~~/~~oca.weizmann.ac.il/oca-bin/ocashort?id=3DAT OCA].~~		</div>

	==See Also==		==See Also==
	*[[Dihydrofolate reductase\|Dihydrofolate reductase]]		*[[Dihydrofolate reductase\|Dihydrofolate reductase]]
			== References ==
	==~~Reference~~==		<references/>
	~~<ref group="xtra">PMID:019374017</ref>~~<references ~~group="xtra"~~/><~~references~~/>		__TOC__
			</StructureSection>
	[[Category: Dihydrofolate reductase]]		[[Category: Dihydrofolate reductase]]
	[[Category: Bennett, B C.]]		[[Category: Bennett, B C]]
	[[Category: Dealwis, C G.]]		[[Category: Dealwis, C G]]
	[[Category: Adenine nucleotide binding domain]]		[[Category: Adenine nucleotide binding domain]]
	[[Category: Dual-site inhibition]]		[[Category: Dual-site inhibition]]
	[[Category: Oxidoreductase]]		[[Category: Oxidoreductase]]
	[[Category: Pseudo-rossmann fold]]		[[Category: Pseudo-rossmann fold]]

OCA at 12:21, 20 November 2013

2013-11-20T12:21:18Z

← Older revision		Revision as of 12:21, 20 November 2013
Line 1:		Line 1:
	~~[[Image:3dat.png\|left\|200px]]~~

	{{STRUCTURE_3dat\| PDB=3dat \| SCENE= }}		{{STRUCTURE_3dat\| PDB=3dat \| SCENE= }}

	===Crystal structure of the ternary MTX NADPH complex of Bacillus anthracis dihydrofolate reductase===		===Crystal structure of the ternary MTX NADPH complex of Bacillus anthracis dihydrofolate reductase===
			{{ABSTRACT_PUBMED_19374017}}

	~~{{ABSTRACT_PUBMED_19374017}}~~		==Function==
			[[http://www.uniprot.org/uniprot/Q81R22_BACAN Q81R22_BACAN]] Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis (By similarity).[PIRNR:PIRNR000194]

	==About this Structure==		==About this Structure==
	[[3dat]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Bacillus_anthracis_str._sterne~~ Bacillus anthracis ~~str.~~ sterne]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3DAT OCA].		[[3dat]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Bacillus_anthracis_(strain_sterne) Bacillus anthracis (strain sterne)]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3DAT OCA].

	==See Also==		==See Also==
Line 14:		Line 13:

	==Reference==		==Reference==
	<ref group="xtra">PMID:019374017</ref><references group="xtra"/>		<ref group="xtra">PMID:019374017</ref><references group="xtra"/><references/>
	~~[[Category: Bacillus anthracis str. sterne]]~~
	[[Category: Dihydrofolate reductase]]		[[Category: Dihydrofolate reductase]]
	[[Category: Bennett, B C.]]		[[Category: Bennett, B C.]]

OCA at 06:10, 20 October 2012

2012-10-20T06:10:19Z

← Older revision		Revision as of 06:10, 20 October 2012
Line 8:		Line 8:

	==About this Structure==		==About this Structure==
	[[3dat]] is a 1 chain structure ~~of [[Dihydrofolate reductase]]~~ with sequence from [http://en.wikipedia.org/wiki/Bacillus_anthracis_str. Bacillus anthracis str.]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3DAT OCA].		[[3dat]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Bacillus_anthracis_str._sterne Bacillus anthracis str. sterne]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3DAT OCA].

	==See Also==		==See Also==
Line 15:		Line 15:
	==Reference==		==Reference==
	<ref group="xtra">PMID:019374017</ref><references group="xtra"/>		<ref group="xtra">PMID:019374017</ref><references group="xtra"/>
	[[Category: Bacillus anthracis str.]]		[[Category: Bacillus anthracis str. sterne]]
	[[Category: Dihydrofolate reductase]]		[[Category: Dihydrofolate reductase]]
	[[Category: Bennett, B C.]]		[[Category: Bennett, B C.]]

OCA at 12:20, 25 July 2012

2012-07-25T12:20:07Z

← Older revision		Revision as of 12:20, 25 July 2012
Line 1:		Line 1:
	[[Image:3dat.png\|left\|200px]]		[[Image:3dat.png\|left\|200px]]

	~~<!--~~
	~~The line below this paragraph, containing "STRUCTURE_3dat", 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_3dat\| PDB=3dat \| SCENE= }}		{{STRUCTURE_3dat\| PDB=3dat \| SCENE= }}

	===Crystal structure of the ternary MTX NADPH complex of Bacillus anthracis dihydrofolate reductase===		===Crystal structure of the ternary MTX NADPH complex of Bacillus anthracis dihydrofolate reductase===


	~~<!--~~
	~~The line below this paragraph, {{ABSTRACT_PUBMED_19374017}}, adds the Publication Abstract to the page~~
	~~(as it appears on PubMed at http://www.pubmed.gov), where 19374017 is the PubMed ID number.~~
	~~-->~~
	{{ABSTRACT_PUBMED_19374017}}		{{ABSTRACT_PUBMED_19374017}}

	==About this Structure==		==About this Structure==
	[[3dat]] is a 1 chain structure of [[Dihydrofolate reductase]] with sequence from [http://en.wikipedia.org/wiki/Bacillus_anthracis_str.~~_sterne~~ Bacillus anthracis str. ~~sterne~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3DAT OCA].		[[3dat]] is a 1 chain structure of [[Dihydrofolate reductase]] with sequence from [http://en.wikipedia.org/wiki/Bacillus_anthracis_str. Bacillus anthracis str.]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3DAT OCA].

	==See Also==		==See Also==
	*[[Dihydrofolate reductase]]		*[[Dihydrofolate reductase\|Dihydrofolate reductase]]

	==Reference==		==Reference==
	<ref group="xtra">PMID:~~19374017~~</ref><references group="xtra"/>		<ref group="xtra">PMID:019374017</ref><references group="xtra"/>
	[[Category: Bacillus anthracis str. ~~sterne~~]]		[[Category: Bacillus anthracis str.]]
	[[Category: Dihydrofolate reductase]]		[[Category: Dihydrofolate reductase]]
	[[Category: Bennett, B C.]]		[[Category: Bennett, B C.]]

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

2010-12-26T22:47:45Z

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

← Older revision	Revision as of 22:47, 26 December 2010
(No difference)