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4fj2

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==Crystal structure of the ternary complex between a fungal 17beta-hydroxysteroid dehydrogenase (Holo form) and biochanin A==
==Crystal structure of the ternary complex between a fungal 17beta-hydroxysteroid dehydrogenase (Holo form) and biochanin A==
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<StructureSection load='4fj2' size='340' side='right' caption='[[4fj2]], [[Resolution|resolution]] 2.50&Aring;' scene=''>
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<StructureSection load='4fj2' size='340' side='right'caption='[[4fj2]], [[Resolution|resolution]] 2.50&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4fj2]] 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=4FJ2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4FJ2 FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4fj2]] 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=4FJ2 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4FJ2 FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene>, <scene name='pdbligand=QSO:5,7-DIHYDROXY-3-(4-METHOXYPHENYL)-4H-CHROMEN-4-ONE'>QSO</scene></td></tr>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.5&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3is3|3is3]], [[3qwf|3qwf]], [[3itd|3itd]], [[3qwi|3qwi]], [[3qwh|3qwh]], [[4fiz|4fiz]], [[4fj0|4fj0]], [[4fj1|4fj1]]</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene>, <scene name='pdbligand=QSO:5,7-DIHYDROXY-3-(4-METHOXYPHENYL)-4H-CHROMEN-4-ONE'>QSO</scene></td></tr>
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<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>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4fj2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4fj2 OCA], [https://pdbe.org/4fj2 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4fj2 RCSB], [https://www.ebi.ac.uk/pdbsum/4fj2 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4fj2 ProSAT]</span></td></tr>
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<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>
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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=4fj2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4fj2 OCA], [http://pdbe.org/4fj2 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4fj2 RCSB], [http://www.ebi.ac.uk/pdbsum/4fj2 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4fj2 ProSAT]</span></td></tr>
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</table>
</table>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[https://www.uniprot.org/uniprot/O93874_COCLU O93874_COCLU]
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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.
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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>
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==See Also==
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*[[Hydroxysteroid dehydrogenase 3D structures|Hydroxysteroid dehydrogenase 3D structures]]
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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<div class="pdbe-citations 4fj2" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: 17-beta-estradiol 17-dehydrogenase]]
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[[Category: Curvularia lunata]]
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[[Category: Coclu]]
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[[Category: Large Structures]]
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[[Category: Cassetta, A]]
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[[Category: Cassetta A]]
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[[Category: Krastanova, I]]
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[[Category: Krastanova I]]
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[[Category: Lamba, D]]
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[[Category: Lamba D]]
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[[Category: Oxidoreductase]]
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[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]
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[[Category: Rossmann fold]]
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[[Category: Short chain dehydrogenase/reductase]]
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Current revision

Crystal structure of the ternary complex between a fungal 17beta-hydroxysteroid dehydrogenase (Holo form) and biochanin A

PDB ID 4fj2

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