3qwh

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Current revision (12:01, 14 March 2024) (edit) (undo)
 
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<StructureSection load='3qwh' size='340' side='right'caption='[[3qwh]], [[Resolution|resolution]] 2.62&Aring;' scene=''>
<StructureSection load='3qwh' size='340' side='right'caption='[[3qwh]], [[Resolution|resolution]] 2.62&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<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>
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<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>
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</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>
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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]] 2.62&#8491;</td></tr>
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<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>
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<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>
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<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>
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<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>
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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=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>
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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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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 3qwh" style="background-color:#fffaf0;"></div>
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==See Also==
==See Also==
*[[Hydroxysteroid dehydrogenase 3D structures|Hydroxysteroid dehydrogenase 3D structures]]
*[[Hydroxysteroid dehydrogenase 3D structures|Hydroxysteroid dehydrogenase 3D structures]]
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== References ==
 
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<references/>
 
__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: Cbs 730 96]]
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[[Category: Large Structures]]
[[Category: Large Structures]]
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[[Category: Brunskole, M]]
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[[Category: Brunskole M]]
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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: Kristan, K]]
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[[Category: Kristan K]]
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[[Category: Lamba, D]]
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[[Category: Lamba D]]
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[[Category: Rizner, T L]]
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[[Category: Rizner TL]]
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[[Category: Stojan, J]]
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[[Category: Stojan J]]
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[[Category: 17beta-hydroxysteroid dehydrogenase]]
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[[Category: Cytosol]]
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[[Category: Flavonoid]]
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[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]
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[[Category: Phytoestrogen]]
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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 17beta-hydroxysteroid dehydrogenase from Cochliobolus lunatus in complex with NADPH and kaempferol

PDB ID 3qwh

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