3std - Revision history

OCA at 13:07, 14 March 2024

2024-03-14T13:07:27Z

← Older revision		Revision as of 13:07, 14 March 2024
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	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[3std]] is a 3 chain structure with sequence from [https://en.wikipedia.org/wiki/Pyricularia_grisea Pyricularia grisea]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3STD OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3STD FirstGlance]. <br>		<table><tr><td colspan='2'>[[3std]] is a 3 chain structure with sequence from [https://en.wikipedia.org/wiki/Pyricularia_grisea Pyricularia grisea]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3STD OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3STD FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=MQ0:(3-AMINOMETHYL-CINNOLIN-4-YL)-(3,3-DIPHENYL-ALLYLIDENE)-AMINE'>MQ0</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]] 1.65Å</td></tr>
			<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=MQ0:(3-AMINOMETHYL-CINNOLIN-4-YL)-(3,3-DIPHENYL-ALLYLIDENE)-AMINE'>MQ0</scene></td></tr>
	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3std FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3std OCA], [https://pdbe.org/3std PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3std RCSB], [https://www.ebi.ac.uk/pdbsum/3std PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3std 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=3std FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3std OCA], [https://pdbe.org/3std PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3std RCSB], [https://www.ebi.ac.uk/pdbsum/3std PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3std ProSAT]</span></td></tr>
	</table>		</table>
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	</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=3std 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=3std ConSurf].
	<div style="clear:both"></div>		<div style="clear:both"></div>
	~~<div style="background-color:#fffaf0;">~~
	~~== Publication Abstract from PubMed ==~~
	Scytalone dehydratase (SD) is a molecular target of inhibitor design efforts aimed at protecting rice plants from the fungal disease caused by Magnaporthe grisea. As determined from X-ray diffraction data of an SD-inhibitor complex [Lundqvist et al. (1994) Structure (London) 2, 937-944], there is an extended hydrogen-bonding network between protein side chains, the inhibitor, and two bound water molecules. From models of SD complexed to quinazoline and benztriazine inhibitors, a new class of potent SD inhibitors involving the displacement of an active-site water molecule were designed. We were able to increase inhibitory potency by synthesizing compounds with a nitrile functionality displayed into the space occupied by one of the crystallographic water molecules. Sixteen inhibitors are compared. The net conversion of potent quinazoline and benztriazine inhibitors to cyanoquinolines and cyanocinnolines increased binding potency 2-20-fold. Replacement of the nitrile with a hydrogen atom lowered binding affinity 100-30,000-fold. X-ray crystallographic data at 1.65 A resolution on a SD-inhibitor complex confirmed that the nitrile functionality displaced the water molecule as intended and that a favorable orientation was created with tyrosines 30 and 50 which had been part of the hydrogen-bonding network with the water molecule. Additional data on inhibitors presented herein reveals the importance of two hydrogen-bonding networks toward inhibitory potency: one between Asn131 and an appropriately positioned inhibitor heteroatom and one between a bound water molecule and a second inhibitor heteroatom.

	Structure-based design of potent inhibitors of scytalone dehydratase: displacement of a water molecule from the active site.,Chen JM, Xu SL, Wawrzak Z, Basarab GS, Jordan DB Biochemistry. 1998 Dec 22;37(51):17735-44. PMID:9922139<ref>PMID:9922139</ref>

	~~From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>~~
	~~</div>~~
	~~<div class="pdbe-citations 3std" style="background-color:#fffaf0;"></div>~~
	~~== References ==~~
	~~<references/>~~
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>

OCA at 04:37, 30 September 2022

2022-09-30T04:37:05Z

← Older revision		Revision as of 04:37, 30 September 2022
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	==SCYTALONE DEHYDRATASE AND CYANOCINNOLINE INHIBITOR==		==SCYTALONE DEHYDRATASE AND CYANOCINNOLINE INHIBITOR==
	<StructureSection load='3std' size='340' side='right' caption='[[3std]], [[Resolution\|resolution]] 1.65Å' scene=''>		<StructureSection load='3std' size='340' side='right'caption='[[3std]], [[Resolution\|resolution]] 1.65Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[3std]] is a 3 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~Cbs_138707_[[pyricularia_grisea]] Cbs 138707 [[pyricularia~~ grisea]]]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3STD OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=3STD FirstGlance]. <br>		<table><tr><td colspan='2'>[[3std]] is a 3 chain structure with sequence from [https://en.wikipedia.org/wiki/Pyricularia_grisea Pyricularia grisea]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3STD OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3STD FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=MQ0:(3-AMINOMETHYL-CINNOLIN-4-YL)-(3,3-DIPHENYL-ALLYLIDENE)-AMINE'>MQ0</scene~~></td></tr>~~		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=MQ0:(3-AMINOMETHYL-CINNOLIN-4-YL)-(3,3-DIPHENYL-ALLYLIDENE)-AMINE'>MQ0</scene></td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Scytalone_dehydratase Scytalone dehydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.94 4.2.1.94] </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=3std FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3std OCA], [https://pdbe.org/3std PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3std RCSB], [https://www.ebi.ac.uk/pdbsum/3std PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3std ProSAT]</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=3std FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3std OCA], [~~http~~://pdbe.org/3std PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=3std RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/3std PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=3std ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
	[~~[http~~://www.uniprot.org/uniprot/SCYD_MAGO7 SCYD_MAGO7]] Catalyzes two steps in melanin biosynthesis. From scytalone they are two dehydration steps and one reduction step to yield melanin.		[https://www.uniprot.org/uniprot/SCYD_MAGO7 SCYD_MAGO7] Catalyzes two steps in melanin biosynthesis. From scytalone they are two dehydration steps and one reduction step to yield melanin.
	== 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: ~~Scytalone dehydratase~~]]		[[Category: Large Structures]]
	[[Category: ~~Basarab, G S~~]]		[[Category: Pyricularia grisea]]
	[[Category: ~~Chen, J M~~]]		[[Category: Basarab GS]]
	[[Category: ~~Jordan, D B~~]]		[[Category: Chen JM]]
	[[Category: ~~Wawrzak, Z~~]]		[[Category: Jordan DB]]
	[[Category: ~~Xu, S L~~]]		[[Category: Wawrzak Z]]
	[[Category: ~~Dehydratase]]~~		[[Category: Xu SL]]
	~~[[Category: Ec 4 2.1 94]]~~
	~~[[Category: Fungal melanin]]~~
	~~[[Category: Lyase~~]]

OCA at 10:57, 13 February 2019

2019-02-13T10:57:51Z

← Older revision		Revision as of 10:57, 13 February 2019
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	==SCYTALONE DEHYDRATASE AND CYANOCINNOLINE INHIBITOR==		==SCYTALONE DEHYDRATASE AND CYANOCINNOLINE INHIBITOR==
	<StructureSection load='3std' size='340' side='right' caption='[[3std]], [[Resolution\|resolution]] 1.65Å' scene=''>		<StructureSection load='3std' size='340' side='right' caption='[[3std]], [[Resolution\|resolution]] 1.65Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[3std]] is a 3 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Crabgrass-specific_blast_fungus Crabgrass-specific blast fungus~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3STD OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3STD FirstGlance]. <br>		<table><tr><td colspan='2'>[[3std]] is a 3 chain structure with sequence from [http://en.wikipedia.org/wiki/Cbs_138707_[[pyricularia_grisea]] Cbs 138707 [[pyricularia grisea]]]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3STD OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3STD FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=MQ0:(3-AMINOMETHYL-CINNOLIN-4-YL)-(3,3-DIPHENYL-ALLYLIDENE)-AMINE'>MQ0</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=MQ0:(3-AMINOMETHYL-CINNOLIN-4-YL)-(3,3-DIPHENYL-ALLYLIDENE)-AMINE'>MQ0</scene></td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Scytalone_dehydratase Scytalone dehydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.94 4.2.1.94] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Scytalone_dehydratase Scytalone dehydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.94 4.2.1.94] </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=3std FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3std OCA], [http://pdbe.org/3std PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3std RCSB], [http://www.ebi.ac.uk/pdbsum/3std 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=3std FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3std OCA], [http://pdbe.org/3std PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3std RCSB], [http://www.ebi.ac.uk/pdbsum/3std PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3std ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
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	Check<jmol>		Check<jmol>
	<jmolCheckbox>		<jmolCheckbox>
	<scriptWhenChecked>select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/st/3std_consurf.spt"</scriptWhenChecked>		<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/st/3std_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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	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	~~[[Category: Crabgrass-specific blast fungus]]~~
	[[Category: Scytalone dehydratase]]		[[Category: Scytalone dehydratase]]
	[[Category: Basarab, G S]]		[[Category: Basarab, G S]]

OCA at 18:07, 9 February 2016

2016-02-09T18:07:30Z

← Older revision		Revision as of 18:07, 9 February 2016
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	<StructureSection load='3std' size='340' side='right' caption='[[3std]], [[Resolution\|resolution]] 1.65Å' scene=''>		<StructureSection load='3std' size='340' side='right' caption='[[3std]], [[Resolution\|resolution]] 1.65Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[3std]] is a 3 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Magnaporthe_grisea Magnaporthe grisea~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3STD OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3STD FirstGlance]. <br>		<table><tr><td colspan='2'>[[3std]] is a 3 chain structure with sequence from [http://en.wikipedia.org/wiki/Crabgrass-specific_blast_fungus Crabgrass-specific blast fungus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3STD OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3STD FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=MQ0:(3-AMINOMETHYL-CINNOLIN-4-YL)-(3,3-DIPHENYL-ALLYLIDENE)-AMINE'>MQ0</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=MQ0:(3-AMINOMETHYL-CINNOLIN-4-YL)-(3,3-DIPHENYL-ALLYLIDENE)-AMINE'>MQ0</scene></td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Scytalone_dehydratase Scytalone dehydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.94 4.2.1.94] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Scytalone_dehydratase Scytalone dehydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.94 4.2.1.94] </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=3std FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3std OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3std RCSB], [http://www.ebi.ac.uk/pdbsum/3std 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=3std FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3std OCA], [http://pdbe.org/3std PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3std RCSB], [http://www.ebi.ac.uk/pdbsum/3std PDBsum]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
	[[http://www.uniprot.org/uniprot/~~SCYD_MAGGR SCYD_MAGGR~~]] Catalyzes two steps in melanin biosynthesis. From scytalone they are two dehydration steps and one reduction step to yield melanin.		[[http://www.uniprot.org/uniprot/SCYD_MAGO7 SCYD_MAGO7]] Catalyzes two steps in melanin biosynthesis. From scytalone they are two dehydration steps and one reduction step to yield melanin.
	== Evolutionary Conservation ==		== Evolutionary Conservation ==
	[[Image:Consurf_key_small.gif\|200px\|right]]		[[Image:Consurf_key_small.gif\|200px\|right]]
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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=3std 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 3std" style="background-color:#fffaf0;"></div>
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	[[Category: ~~Magnaporthe grisea~~]]		[[Category: Crabgrass-specific blast fungus]]
	[[Category: Scytalone dehydratase]]		[[Category: Scytalone dehydratase]]
	[[Category: Basarab, G S]]		[[Category: Basarab, G S]]

OCA at 08:32, 25 December 2014

2014-12-25T08:32:53Z

← Older revision		Revision as of 08:32, 25 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=3std FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3std OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3std RCSB], [http://www.ebi.ac.uk/pdbsum/3std 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=3std FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3std OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3std RCSB], [http://www.ebi.ac.uk/pdbsum/3std PDBsum]</span></td></tr>
	</table>		</table>
			== Function ==
			[[http://www.uniprot.org/uniprot/SCYD_MAGGR SCYD_MAGGR]] Catalyzes two steps in melanin biosynthesis. From scytalone they are two dehydration steps and one reduction step to yield melanin.
	== Evolutionary Conservation ==		== Evolutionary Conservation ==
	[[Image:Consurf_key_small.gif\|200px\|right]]		[[Image:Consurf_key_small.gif\|200px\|right]]

OCA at 07:36, 21 December 2014

2014-12-21T07:36:31Z

← Older revision		Revision as of 07:36, 21 December 2014
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	~~{{STRUCTURE_3std~~\| ~~PDB~~=3std \| ~~SCENE~~= }}		==SCYTALONE DEHYDRATASE AND CYANOCINNOLINE INHIBITOR==
	===~~SCYTALONE DEHYDRATASE AND CYANOCINNOLINE INHIBITOR~~===		<StructureSection load='3std' size='340' side='right' caption='[[3std]], [[Resolution\|resolution]] 1.65Å' scene=''>
	~~{{ABSTRACT_PUBMED_9922139}}~~		== Structural highlights ==
			<table><tr><td colspan='2'>[[3std]] is a 3 chain structure with sequence from [http://en.wikipedia.org/wiki/Magnaporthe_grisea Magnaporthe grisea]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3STD OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3STD FirstGlance]. <br>
			</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=MQ0:(3-AMINOMETHYL-CINNOLIN-4-YL)-(3,3-DIPHENYL-ALLYLIDENE)-AMINE'>MQ0</scene></td></tr>
			<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Scytalone_dehydratase Scytalone dehydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.94 4.2.1.94] </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=3std FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3std OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3std RCSB], [http://www.ebi.ac.uk/pdbsum/3std 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/st/3std_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 ==
			Scytalone dehydratase (SD) is a molecular target of inhibitor design efforts aimed at protecting rice plants from the fungal disease caused by Magnaporthe grisea. As determined from X-ray diffraction data of an SD-inhibitor complex [Lundqvist et al. (1994) Structure (London) 2, 937-944], there is an extended hydrogen-bonding network between protein side chains, the inhibitor, and two bound water molecules. From models of SD complexed to quinazoline and benztriazine inhibitors, a new class of potent SD inhibitors involving the displacement of an active-site water molecule were designed. We were able to increase inhibitory potency by synthesizing compounds with a nitrile functionality displayed into the space occupied by one of the crystallographic water molecules. Sixteen inhibitors are compared. The net conversion of potent quinazoline and benztriazine inhibitors to cyanoquinolines and cyanocinnolines increased binding potency 2-20-fold. Replacement of the nitrile with a hydrogen atom lowered binding affinity 100-30,000-fold. X-ray crystallographic data at 1.65 A resolution on a SD-inhibitor complex confirmed that the nitrile functionality displaced the water molecule as intended and that a favorable orientation was created with tyrosines 30 and 50 which had been part of the hydrogen-bonding network with the water molecule. Additional data on inhibitors presented herein reveals the importance of two hydrogen-bonding networks toward inhibitory potency: one between Asn131 and an appropriately positioned inhibitor heteroatom and one between a bound water molecule and a second inhibitor heteroatom.

	~~==Function==~~		Structure-based design of potent inhibitors of scytalone dehydratase: displacement of a water molecule from the active site.,Chen JM, Xu SL, Wawrzak Z, Basarab GS, Jordan DB Biochemistry. 1998 Dec 22;37(51):17735-44. PMID:9922139<ref>PMID:9922139</ref>
	~~[[http~~:~~//www~~.~~uniprot~~.~~org~~/~~uniprot/SCYD_MAGGR SCYD_MAGGR]] Catalyzes two steps in melanin biosynthesis. From scytalone they are two dehydration steps and one reduction step to yield melanin.~~

	~~==About this Structure==~~		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	~~[[3std]] is~~ a ~~3 chain structure with sequence from [http://en~~.~~wikipedia~~.~~org/wiki/Magnaporthe_grisea Magnaporthe grisea]~~. ~~Full crystallographic information is available from [http:~~/~~/oca.weizmann.ac.il/oca-bin/ocashort?id=3STD OCA].~~		</div>
			== References ==
	==~~Reference~~==		<references/>
	~~<ref group="xtra">PMID:009922139</ref>~~<references ~~group="xtra"~~/><~~references~~/>		__TOC__
			</StructureSection>
	[[Category: Magnaporthe grisea]]		[[Category: Magnaporthe grisea]]
	[[Category: Scytalone dehydratase]]		[[Category: Scytalone dehydratase]]
	[[Category: Basarab, G S.]]		[[Category: Basarab, G S]]
	[[Category: Chen, J M.]]		[[Category: Chen, J M]]
	[[Category: Jordan, D B.]]		[[Category: Jordan, D B]]
	[[Category: Wawrzak, Z.]]		[[Category: Wawrzak, Z]]
	[[Category: Xu, S L.]]		[[Category: Xu, S L]]
	[[Category: Dehydratase]]		[[Category: Dehydratase]]
	[[Category: Ec 4 2.1 94]]		[[Category: Ec 4 2.1 94]]
	[[Category: Fungal melanin]]		[[Category: Fungal melanin]]
	[[Category: Lyase]]		[[Category: Lyase]]

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

2013-05-16T08:10:54Z

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

← Older revision	Revision as of 08:10, 16 May 2013
(No difference)

OCA at 08:10, 16 May 2013

2013-05-16T08:10:49Z

← Older revision		Revision as of 08:10, 16 May 2013
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	~~{{Seed}}~~
	~~[[Image:3std.png\|left\|200px]]~~

	~~<!--~~
	~~The line below this paragraph, containing "STRUCTURE_3std", 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_3std\| PDB=3std \| SCENE= }}		{{STRUCTURE_3std\| PDB=3std \| SCENE= }}

	===SCYTALONE DEHYDRATASE AND CYANOCINNOLINE INHIBITOR===		===SCYTALONE DEHYDRATASE AND CYANOCINNOLINE INHIBITOR===
			{{ABSTRACT_PUBMED_9922139}}

			==Function==
	~~<!--~~		[[http://www.uniprot.org/uniprot/SCYD_MAGGR SCYD_MAGGR]] Catalyzes two steps in melanin biosynthesis. From scytalone they are two dehydration steps and one reduction step to yield melanin.
	~~The line below this paragraph, {{ABSTRACT_PUBMED_9922139}}, adds the Publication Abstract to the page~~
	~~(as it appears on PubMed at~~ http://www.~~pubmed~~.~~gov), where 9922139 is the PubMed ID number~~.
	~~-->~~
	~~{{ABSTRACT_PUBMED_9922139}}~~

	==About this Structure==		==About this Structure==
	~~3STD~~ is a 3 ~~chains~~ structure ~~of sequences~~ from [http://en.wikipedia.org/wiki/Magnaporthe_grisea Magnaporthe grisea]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3STD OCA].		[[3std]] is a 3 chain structure with sequence from [http://en.wikipedia.org/wiki/Magnaporthe_grisea Magnaporthe grisea]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3STD OCA].

	==Reference==		==Reference==
	<ref group="xtra">PMID:~~9922139~~</ref><references group="xtra"/>		<ref group="xtra">PMID:009922139</ref><references group="xtra"/><references/>
	[[Category: Magnaporthe grisea]]		[[Category: Magnaporthe grisea]]
	[[Category: Scytalone dehydratase]]		[[Category: Scytalone dehydratase]]
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	[[Category: Fungal melanin]]		[[Category: Fungal melanin]]
	[[Category: Lyase]]		[[Category: Lyase]]

	~~''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Feb 17 11:41:42 2009''~~

OCA at 09:41, 17 February 2009

2009-02-17T09:41:44Z

← Older revision		Revision as of 09:41, 17 February 2009
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	==About this Structure==		==About this Structure==
	3STD is a ~~[[Single protein]]~~ structure of ~~sequence~~ from [http://en.wikipedia.org/wiki/Magnaporthe_grisea Magnaporthe grisea]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3STD OCA].		3STD is a 3 chains structure of sequences from [http://en.wikipedia.org/wiki/Magnaporthe_grisea Magnaporthe grisea]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3STD OCA].

	==Reference==		==Reference==
	Structure-based design of potent inhibitors of scytalone dehydratase: displacement of a water molecule from the active site., Chen JM, Xu SL, Wawrzak Z, Basarab GS, Jordan DB, Biochemistry. 1998 Dec 22;37(51):17735-44. PMID:~~[http://www.ncbi.nlm.nih.gov~~/~~pubmed~~/~~9922139 9922139]~~		<ref group="xtra">PMID:9922139</ref><references group="xtra"/>
	[[Category: Magnaporthe grisea]]		[[Category: Magnaporthe grisea]]
	[[Category: Scytalone dehydratase]]		[[Category: Scytalone dehydratase]]
	~~[[Category: Single protein]]~~
	[[Category: Basarab, G S.]]		[[Category: Basarab, G S.]]
	[[Category: Chen, J M.]]		[[Category: Chen, J M.]]
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	[[Category: Lyase]]		[[Category: Lyase]]

	''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on ~~Thu Jul 3 13~~:07:~~58 2008~~''		''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Feb 17 11:41:42 2009''

OCA at 10:07, 3 July 2008

2008-07-03T10:07:58Z

← Older revision		Revision as of 10:07, 3 July 2008
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	[[Image:3std.~~gif~~\|left\|200px]]		{{Seed}}
			[[Image:3std.png\|left\|200px]]

	<!--		<!--
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	{{STRUCTURE_3std\| PDB=3std \| SCENE= }}		{{STRUCTURE_3std\| PDB=3std \| SCENE= }}

	~~'''~~SCYTALONE DEHYDRATASE AND CYANOCINNOLINE INHIBITOR~~'''~~		===SCYTALONE DEHYDRATASE AND CYANOCINNOLINE INHIBITOR===


	~~==Overview==~~		<!--
	~~Scytalone dehydratase (SD) is a molecular target of inhibitor design efforts aimed at protecting rice plants from the fungal disease caused by Magnaporthe grisea. As determined from X~~-~~ray diffraction data of an SD~~-~~inhibitor complex [Lundqvist et al. (1994) Structure (London) 2, 937-944]~~, ~~there is an extended hydrogen-bonding network between protein side chains~~, the ~~inhibitor, and two bound water molecules. From models of SD complexed~~ to ~~quinazoline and benztriazine inhibitors, a new class of potent SD inhibitors involving~~ the displacement of an active-site water molecule were designed. We were able to increase inhibitory potency by synthesizing compounds with a nitrile functionality displayed into the space occupied by one of the crystallographic water molecules. ~~Sixteen inhibitors are compared~~. ~~The net conversion of potent quinazoline and benztriazine inhibitors to cyanoquinolines and cyanocinnolines increased binding potency 2-20-fold. Replacement of~~ the ~~nitrile with a hydrogen atom lowered binding affinity 100-30,000-fold~~. ~~X-ray crystallographic data at 1.65 A resolution on a SD~~-inhibitor complex confirmed that the nitrile functionality displaced the water molecule as intended and that a favorable orientation was created with tyrosines 30 and 50 which had been part of the hydrogen-bonding network with the water molecule. Additional data on inhibitors presented herein reveals the importance of two hydrogen-bonding networks toward inhibitory potency: one between Asn131 and an appropriately positioned inhibitor heteroatom and one between a bound water molecule and a second inhibitor heteroatom.		The line below this paragraph, {{ABSTRACT_PUBMED_9922139}}, adds the Publication Abstract to the page
			(as it appears on PubMed at http://www.pubmed.gov), where 9922139 is the PubMed ID number.
			-->
			{{ABSTRACT_PUBMED_9922139}}

	==About this Structure==		==About this Structure==
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	[[Category: Fungal melanin]]		[[Category: Fungal melanin]]
	[[Category: Lyase]]		[[Category: Lyase]]
	''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on ~~Sun May~~ ~~4 22~~:13:31 2008''
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