3qwh - Revision history

OCA at 12:01, 14 March 2024

OCA — Thu, 14 Mar 2024 12:01:08 GMT

←Older revision		Revision as of 12:01, 14 March 2024
Line 3:		Line 3:
	<StructureSection load='3qwh' size='340' side='right'caption='[[3qwh]], [[Resolution\|resolution]] 2.62Å' scene=''>		<StructureSection load='3qwh' size='340' side='right'caption='[[3qwh]], [[Resolution\|resolution]] 2.62Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3qwh]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/~~Cbs_730.96 Cbs 730.96~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QWH OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3QWH FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3qwh]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Curvularia_lunata Curvularia lunata]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QWH OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3QWH FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=KMP:3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE'>KMP</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</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]] 2.62Å</td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3is3\|3is3]], [[3itd\|3itd]], [[3qwf\|3qwf]]</div></td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=KMP:3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE'>KMP</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene></td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">17HSDcl ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5503 CBS 730.96])</td></tr>	+
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/17-beta-estradiol_17-dehydrogenase 17-beta-estradiol 17-dehydrogenase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.62 1.1.1.62] </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=3qwh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qwh OCA], [https://pdbe.org/3qwh PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3qwh RCSB], [https://www.ebi.ac.uk/pdbsum/3qwh PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3qwh 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=3qwh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qwh OCA], [https://pdbe.org/3qwh PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3qwh RCSB], [https://www.ebi.ac.uk/pdbsum/3qwh PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3qwh ProSAT]</span></td></tr>
	</table>		</table>
-	~~<div style~~=~~"background-color:#fffaf0;">~~	+	== Function ==
-	=~~= Publication Abstract from PubMed~~ ==	+	[https://www.uniprot.org/uniprot/O93874_COCLU O93874_COCLU]
-	Phytoestrogens are plant-derived compounds that functionally and structurally mimic mammalian estrogens. Phytoestrogens have broad inhibitory activities toward several steroidogenic enzymes, such as the 17beta-hydroxysteroid dehydrogenases (17beta-HSDs), which modulate the biological potency of androgens and estrogens in mammals. However, to date, no crystallographic data are available to explain phytoestrogens binding to mammalian 17beta-HSDs. NADP(H)-dependent 17beta-HSD from the filamentous fungus Cochliobolus lunatus (17beta-HSDcl) has been the subject of extensive biochemical, kinetic and quantitative structure-activity relationship studies that have shown that the flavonols are the most potent inhibitors. In the present study, we investigated the structure-activity relationships of the ternary complexes between the holo form of 17beta-HSDcl and the flavonols kaempferol and 3,7-dihydroxyflavone, in comparison with the isoflavones genistein and biochanin A. Crystallographic data are accompanied by kinetic analysis of the inhibition mechanisms for six flavonols (3-hydroxyflavone, 3,7-dihydroxyflavone, kaempferol, quercetin, fisetin, myricetin), one flavanone (naringenin), one flavone (luteolin), and two isoflavones (genistein, biochanin A). The kinetics analysis shows that the degree of hydroxylation of ring B significantly influences the overall inhibitory efficacy of the flavonols. A distinct binding mode defines the interactions between 17beta-HSDcl and the flavones and isoflavones. Moreover, the complex with biochanin A reveals an unusual binding mode that appears to account for its greater inhibition of 17beta-HSDcl with respect to genistein. Overall, these data provide a blueprint for identification of the distinct molecular determinants that underpin 17beta-HSD inhibition by phytoestrogens.	+
-		+
-	~~Structural basis for inhibition of 17beta-hydroxysteroid dehydrogenases by phytoestrogens~~: ~~The case of fungal 17beta-HSDcl.,Cassetta A, Stojan J, Krastanova I, Kristan K, Brunskole Svegelj M, Lamba D, Rizner TL J Steroid Biochem Mol Biol. 2017 Jul;171:80-93. doi: 10.1016~~/~~j.jsbmb.2017.02.020., Epub 2017 Mar 1. PMID:28259640<ref>PMID:28259640<~~/~~ref>~~	+
-		+
-	~~From MEDLINE®/PubMed®, a database of the U~~.S. ~~National Library of Medicine.<br>~~	+
-	</~~div>~~	+
-	~~<div class="pdbe-citations 3qwh" style="background-color:#fffaf0;"><~~/~~div>~~	+

	==See Also==		==See Also==
	*[[Hydroxysteroid dehydrogenase 3D structures\|Hydroxysteroid dehydrogenase 3D structures]]		*[[Hydroxysteroid dehydrogenase 3D structures\|Hydroxysteroid dehydrogenase 3D structures]]
-	== References ==
-	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~17-beta-estradiol 17-dehydrogenase]]~~	+	[[Category: Curvularia lunata]]
-	~~[[Category: Cbs 730 96~~]]	+
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Brunskole, M]]	+	[[Category: Brunskole M]]
-	[[Category: Cassetta, A]]	+	[[Category: Cassetta A]]
-	[[Category: Krastanova, I]]	+	[[Category: Krastanova I]]
-	[[Category: Kristan, K]]	+	[[Category: Kristan K]]
-	[[Category: Lamba, D]]	+	[[Category: Lamba D]]
-	[[Category: Rizner~~, T L~~]]	+	[[Category: Rizner TL]]
-	[[Category: Stojan, J]]	+	[[Category: Stojan J]]
-	~~[[Category: 17beta-hydroxysteroid dehydrogenase]]~~	+
-	~~[[Category: Cytosol]]~~	+
-	~~[[Category: Flavonoid]]~~	+
-	~~[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]~~	+
-	~~[[Category: Phytoestrogen]]~~	+
-	~~[[Category: Rossmann fold]]~~	+
-	~~[[Category: Short chain dehydrogenase/reductase~~]]	+

OCA at 05:39, 15 June 2022

OCA — Wed, 15 Jun 2022 05:39:15 GMT

←Older revision		Revision as of 05:39, 15 June 2022
Line 1:		Line 1:

	==Crystal structure of the 17beta-hydroxysteroid dehydrogenase from Cochliobolus lunatus in complex with NADPH and kaempferol==		==Crystal structure of the 17beta-hydroxysteroid dehydrogenase from Cochliobolus lunatus in complex with NADPH and kaempferol==
-	<StructureSection load='3qwh' size='340' side='right' caption='[[3qwh]], [[Resolution\|resolution]] 2.62Å' scene=''>	+	<StructureSection load='3qwh' size='340' side='right'caption='[[3qwh]], [[Resolution\|resolution]] 2.62Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3qwh]] is a 4 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/Cbs_730.96 Cbs 730.96]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QWH OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=3QWH FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3qwh]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Cbs_730.96 Cbs 730.96]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QWH OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3QWH FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=KMP:3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE'>KMP</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=KMP:3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE'>KMP</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene></td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3is3\|3is3]], [[3itd\|3itd]], [[3qwf\|3qwf]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3is3\|3is3]], [[3itd\|3itd]], [[3qwf\|3qwf]]</div></td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">17HSDcl ([~~http~~://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5503 CBS 730.96])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">17HSDcl ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5503 CBS 730.96])</td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://en.wikipedia.org/wiki/17-beta-estradiol_17-dehydrogenase 17-beta-estradiol 17-dehydrogenase], with EC number [~~http~~://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.62 1.1.1.62] </span></td></tr>	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/17-beta-estradiol_17-dehydrogenase 17-beta-estradiol 17-dehydrogenase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.62 1.1.1.62] </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=3qwh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qwh OCA], [~~http~~://pdbe.org/3qwh PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=3qwh RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/3qwh PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=3qwh 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=3qwh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qwh OCA], [https://pdbe.org/3qwh PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3qwh RCSB], [https://www.ebi.ac.uk/pdbsum/3qwh PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3qwh ProSAT]</span></td></tr>
	</table>		</table>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
Line 19:		Line 19:
	</div>		</div>
	<div class="pdbe-citations 3qwh" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 3qwh" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Hydroxysteroid dehydrogenase 3D structures\|Hydroxysteroid dehydrogenase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 25:		Line 28:
	[[Category: 17-beta-estradiol 17-dehydrogenase]]		[[Category: 17-beta-estradiol 17-dehydrogenase]]
	[[Category: Cbs 730 96]]		[[Category: Cbs 730 96]]
		+	[[Category: Large Structures]]
	[[Category: Brunskole, M]]		[[Category: Brunskole, M]]
	[[Category: Cassetta, A]]		[[Category: Cassetta, A]]

OCA at 07:34, 8 November 2017

OCA — Wed, 08 Nov 2017 07:34:12 GMT

←Older revision		Revision as of 07:34, 8 November 2017
Line 3:		Line 3:
	<StructureSection load='3qwh' size='340' side='right' caption='[[3qwh]], [[Resolution\|resolution]] 2.62Å' scene=''>		<StructureSection load='3qwh' size='340' side='right' caption='[[3qwh]], [[Resolution\|resolution]] 2.62Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3qwh]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Coclu Coclu~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QWH OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3QWH FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3qwh]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Cbs_730.96 Cbs 730.96]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QWH OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3QWH FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=KMP:3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE'>KMP</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=KMP:3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE'>KMP</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3is3\|3is3]], [[3itd\|3itd]], [[3qwf\|3qwf]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3is3\|3is3]], [[3itd\|3itd]], [[3qwf\|3qwf]]</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">17HSDcl ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5503 ~~COCLU~~])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">17HSDcl ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5503 CBS 730.96])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/17-beta-estradiol_17-dehydrogenase 17-beta-estradiol 17-dehydrogenase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.62 1.1.1.62] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/17-beta-estradiol_17-dehydrogenase 17-beta-estradiol 17-dehydrogenase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.62 1.1.1.62] </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=3qwh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qwh OCA], [http://pdbe.org/3qwh PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3qwh RCSB], [http://www.ebi.ac.uk/pdbsum/3qwh PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3qwh 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=3qwh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qwh OCA], [http://pdbe.org/3qwh PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3qwh RCSB], [http://www.ebi.ac.uk/pdbsum/3qwh PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3qwh ProSAT]</span></td></tr>
Line 24:		Line 24:
	</StructureSection>		</StructureSection>
	[[Category: 17-beta-estradiol 17-dehydrogenase]]		[[Category: 17-beta-estradiol 17-dehydrogenase]]
-	[[Category: ~~Coclu~~]]	+	[[Category: Cbs 730 96]]
	[[Category: Brunskole, M]]		[[Category: Brunskole, M]]
	[[Category: Cassetta, A]]		[[Category: Cassetta, A]]

OCA at 16:33, 20 October 2017

OCA — Fri, 20 Oct 2017 16:33:59 GMT

←Older revision		Revision as of 16:33, 20 October 2017
Line 10:		Line 10:
	<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=3qwh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qwh OCA], [http://pdbe.org/3qwh PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3qwh RCSB], [http://www.ebi.ac.uk/pdbsum/3qwh PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3qwh 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=3qwh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qwh OCA], [http://pdbe.org/3qwh PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3qwh RCSB], [http://www.ebi.ac.uk/pdbsum/3qwh PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3qwh ProSAT]</span></td></tr>
	</table>		</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Phytoestrogens are plant-derived compounds that functionally and structurally mimic mammalian estrogens. Phytoestrogens have broad inhibitory activities toward several steroidogenic enzymes, such as the 17beta-hydroxysteroid dehydrogenases (17beta-HSDs), which modulate the biological potency of androgens and estrogens in mammals. However, to date, no crystallographic data are available to explain phytoestrogens binding to mammalian 17beta-HSDs. NADP(H)-dependent 17beta-HSD from the filamentous fungus Cochliobolus lunatus (17beta-HSDcl) has been the subject of extensive biochemical, kinetic and quantitative structure-activity relationship studies that have shown that the flavonols are the most potent inhibitors. In the present study, we investigated the structure-activity relationships of the ternary complexes between the holo form of 17beta-HSDcl and the flavonols kaempferol and 3,7-dihydroxyflavone, in comparison with the isoflavones genistein and biochanin A. Crystallographic data are accompanied by kinetic analysis of the inhibition mechanisms for six flavonols (3-hydroxyflavone, 3,7-dihydroxyflavone, kaempferol, quercetin, fisetin, myricetin), one flavanone (naringenin), one flavone (luteolin), and two isoflavones (genistein, biochanin A). The kinetics analysis shows that the degree of hydroxylation of ring B significantly influences the overall inhibitory efficacy of the flavonols. A distinct binding mode defines the interactions between 17beta-HSDcl and the flavones and isoflavones. Moreover, the complex with biochanin A reveals an unusual binding mode that appears to account for its greater inhibition of 17beta-HSDcl with respect to genistein. Overall, these data provide a blueprint for identification of the distinct molecular determinants that underpin 17beta-HSD inhibition by phytoestrogens.

-	==~~See Also~~==	+	Structural basis for inhibition of 17beta-hydroxysteroid dehydrogenases by phytoestrogens: The case of fungal 17beta-HSDcl.,Cassetta A, Stojan J, Krastanova I, Kristan K, Brunskole Svegelj M, Lamba D, Rizner TL J Steroid Biochem Mol Biol. 2017 Jul;171:80-93. doi: 10.1016/j.jsbmb.2017.02.020., Epub 2017 Mar 1. PMID:28259640<ref>PMID:28259640</ref>
-	*[[Hydroxysteroid dehydrogenase\|Hydroxysteroid dehydrogenase]]	+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 3qwh" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>

OCA at 11:25, 10 December 2016

OCA — Sat, 10 Dec 2016 11:25:51 GMT

←Older revision		Revision as of 11:25, 10 December 2016
Line 1:		Line 1:
		+
	==Crystal structure of the 17beta-hydroxysteroid dehydrogenase from Cochliobolus lunatus in complex with NADPH and kaempferol==		==Crystal structure of the 17beta-hydroxysteroid dehydrogenase from Cochliobolus lunatus in complex with NADPH and kaempferol==
	<StructureSection load='3qwh' size='340' side='right' caption='[[3qwh]], [[Resolution\|resolution]] 2.62Å' scene=''>		<StructureSection load='3qwh' size='340' side='right' caption='[[3qwh]], [[Resolution\|resolution]] 2.62Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3qwh]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Cochliobolus_lunatus Cochliobolus lunatus~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QWH OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3QWH FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3qwh]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Coclu Coclu]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QWH OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3QWH FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=KMP:3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE'>KMP</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=KMP:3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE'>KMP</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3is3\|3is3]], [[3itd\|3itd]], [[3qwf\|3qwf]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3is3\|3is3]], [[3itd\|3itd]], [[3qwf\|3qwf]]</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">17HSDcl ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5503 ~~Cochliobolus lunatus~~])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">17HSDcl ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5503 COCLU])</td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/~~Estradiol_17~~-beta-dehydrogenase ~~Estradiol~~ 17-beta-dehydrogenase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.62 1.1.1.62] </span></td></tr>	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/17-beta-estradiol_17-dehydrogenase 17-beta-estradiol 17-dehydrogenase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.62 1.1.1.62] </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=3qwh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qwh OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3qwh RCSB], [http://www.ebi.ac.uk/pdbsum/3qwh 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=3qwh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qwh OCA], [http://pdbe.org/3qwh PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3qwh RCSB], [http://www.ebi.ac.uk/pdbsum/3qwh PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3qwh ProSAT]</span></td></tr>
	</table>		</table>

Line 14:		Line 15:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Cochliobolus lunatus~~]]	+	[[Category: 17-beta-estradiol 17-dehydrogenase]]
-	[[Category: ~~Estradiol 17-beta-dehydrogenase~~]]	+	[[Category: Coclu]]
	[[Category: Brunskole, M]]		[[Category: Brunskole, M]]
	[[Category: Cassetta, A]]		[[Category: Cassetta, A]]

OCA at 12:49, 9 December 2014

OCA — Tue, 09 Dec 2014 12:49:18 GMT

←Older revision		Revision as of 12:49, 9 December 2014
Line 1:		Line 1:
-	~~[[Image:3qwh.png\|left\|200px]]~~	+	==Crystal structure of the 17beta-hydroxysteroid dehydrogenase from Cochliobolus lunatus in complex with NADPH and kaempferol==
-		+	<StructureSection load='3qwh' size='340' side='right' caption='[[3qwh]], [[Resolution\|resolution]] 2.62Å' scene=''>
-	~~{{STRUCTURE_3qwh\| PDB=3qwh \| SCENE= }}~~	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>[[3qwh]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Cochliobolus_lunatus Cochliobolus lunatus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QWH OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3QWH FirstGlance]. <br>
-	===Crystal structure of the 17beta-hydroxysteroid dehydrogenase from Cochliobolus lunatus in complex with NADPH and kaempferol===	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=KMP:3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE'>KMP</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene></td></tr>
-		+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3is3\|3is3]], [[3itd\|3itd]], [[3qwf\|3qwf]]</td></tr>
-		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">17HSDcl ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5503 Cochliobolus lunatus])</td></tr>
-	==~~About this Structure~~==	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Estradiol_17-beta-dehydrogenase Estradiol 17-beta-dehydrogenase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.62 1.1.1.62] </span></td></tr>
-	[[3qwh]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Cochliobolus_lunatus Cochliobolus lunatus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QWH OCA].	+	<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=3qwh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qwh OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3qwh RCSB], [http://www.ebi.ac.uk/pdbsum/3qwh PDBsum]</span></td></tr>
		+	</table>

	==See Also==		==See Also==
	*[[Hydroxysteroid dehydrogenase\|Hydroxysteroid dehydrogenase]]		*[[Hydroxysteroid dehydrogenase\|Hydroxysteroid dehydrogenase]]
		+	__TOC__
		+	</StructureSection>
	[[Category: Cochliobolus lunatus]]		[[Category: Cochliobolus lunatus]]
	[[Category: Estradiol 17-beta-dehydrogenase]]		[[Category: Estradiol 17-beta-dehydrogenase]]
-	[[Category: Brunskole, M.]]	+	[[Category: Brunskole, M]]
-	[[Category: Cassetta, A.]]	+	[[Category: Cassetta, A]]
-	[[Category: Krastanova, I.]]	+	[[Category: Krastanova, I]]
-	[[Category: Kristan, K.]]	+	[[Category: Kristan, K]]
-	[[Category: Lamba, D.]]	+	[[Category: Lamba, D]]
-	[[Category: Rizner, T L.]]	+	[[Category: Rizner, T L]]
-	[[Category: Stojan, J.]]	+	[[Category: Stojan, J]]
	[[Category: 17beta-hydroxysteroid dehydrogenase]]		[[Category: 17beta-hydroxysteroid dehydrogenase]]
	[[Category: Cytosol]]		[[Category: Cytosol]]

OCA at 17:26, 20 October 2012

OCA — Sat, 20 Oct 2012 17:26:51 GMT

←Older revision		Revision as of 17:26, 20 October 2012
Line 7:		Line 7:

	==About this Structure==		==About this Structure==
-	[[3qwh]] is a 4 chain structure ~~of [[Hydroxysteroid dehydrogenase]]~~ with sequence from [http://en.wikipedia.org/wiki/Cochliobolus_lunatus Cochliobolus lunatus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QWH OCA].	+	[[3qwh]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Cochliobolus_lunatus Cochliobolus lunatus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QWH OCA].

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

OCA at 00:55, 27 July 2012

OCA — Fri, 27 Jul 2012 00:55:10 GMT

←Older revision		Revision as of 00:55, 27 July 2012
Line 1:		Line 1:
-	[[Image:3qwh.~~jpg~~\|left\|200px]]	+	[[Image:3qwh.png\|left\|200px]]

-	<!--
-	The line below this paragraph, containing "STRUCTURE_3qwh", 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_3qwh\| PDB=3qwh \| SCENE= }}		{{STRUCTURE_3qwh\| PDB=3qwh \| SCENE= }}

Line 13:		Line 7:

	==About this Structure==		==About this Structure==
-	[[3qwh]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Cochliobolus_lunatus Cochliobolus lunatus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QWH OCA].	+	[[3qwh]] is a 4 chain structure of [[Hydroxysteroid dehydrogenase]] with sequence from [http://en.wikipedia.org/wiki/Cochliobolus_lunatus Cochliobolus lunatus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QWH OCA].
		+
		+	==See Also==
		+	*[[Hydroxysteroid dehydrogenase\|Hydroxysteroid dehydrogenase]]
	[[Category: Cochliobolus lunatus]]		[[Category: Cochliobolus lunatus]]
	[[Category: Estradiol 17-beta-dehydrogenase]]		[[Category: Estradiol 17-beta-dehydrogenase]]

OCA at 07:43, 21 March 2012

OCA — Wed, 21 Mar 2012 07:43:17 GMT

←Older revision		Revision as of 07:43, 21 March 2012
Line 1:		Line 1:
-	~~'''Unreleased structure'''~~	+	[[Image:3qwh.jpg\|left\|200px]]

-	The ~~entry 3qwh~~ is ~~ON HOLD~~ ~~until Paper Publication~~	+	<!--
		+	The line below this paragraph, containing "STRUCTURE_3qwh", 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_3qwh\| PDB=3qwh \| SCENE= }}

-	~~Authors: Cassetta, A., Lamba, D., Krastanova, I., Stojan, J., Rizner, T.L., Kristan, K., Brunskole, M.~~	+	===Crystal structure of the 17beta-hydroxysteroid dehydrogenase from Cochliobolus lunatus in complex with NADPH and kaempferol===

-	~~Description: Crystal~~ structure ~~of the~~ 17beta-hydroxysteroid dehydrogenase ~~from Cochliobolus lunatus in~~ complex ~~with NADPH and kaempferol~~	+
		+	==About this Structure==
		+	[[3qwh]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Cochliobolus_lunatus Cochliobolus lunatus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QWH OCA].
		+	[[Category: Cochliobolus lunatus]]
		+	[[Category: Estradiol 17-beta-dehydrogenase]]
		+	[[Category: Brunskole, M.]]
		+	[[Category: Cassetta, A.]]
		+	[[Category: Krastanova, I.]]
		+	[[Category: Kristan, K.]]
		+	[[Category: Lamba, D.]]
		+	[[Category: Rizner, T L.]]
		+	[[Category: Stojan, J.]]
		+	[[Category: 17beta-hydroxysteroid dehydrogenase]]
		+	[[Category: Cytosol]]
		+	[[Category: Flavonoid]]
		+	[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]
		+	[[Category: Phytoestrogen]]
		+	[[Category: Rossmann fold]]
		+	[[Category: Short chain dehydrogenase/reductase]]

OCA at 06:46, 23 March 2011

OCA — Wed, 23 Mar 2011 06:46:55 GMT

←Older revision		Revision as of 06:46, 23 March 2011
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

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

	Authors: Cassetta, A., Lamba, D., Krastanova, I., Stojan, J., Rizner, T.L., Kristan, K., Brunskole, M.		Authors: Cassetta, A., Lamba, D., Krastanova, I., Stojan, J., Rizner, T.L., Kristan, K., Brunskole, M.

	Description: Crystal structure of the 17beta-hydroxysteroid dehydrogenase from Cochliobolus lunatus in complex with NADPH and kaempferol		Description: Crystal structure of the 17beta-hydroxysteroid dehydrogenase from Cochliobolus lunatus in complex with NADPH and kaempferol