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2r40

From Proteopedia

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[[Image:2r40.gif|left|200px]]
 
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{{Structure
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==Crystal structure of 20E bound EcR/USP==
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|PDB= 2r40 |SIZE=350|CAPTION= <scene name='initialview01'>2r40</scene>, resolution 2.402&Aring;
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<StructureSection load='2r40' size='340' side='right'caption='[[2r40]], [[Resolution|resolution]] 2.40&Aring;' scene=''>
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|SITE=
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== Structural highlights ==
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|LIGAND= <scene name='pdbligand=FLC:CITRATE+ANION'>FLC</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=20E:(2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one'>20E</scene>, <scene name='pdbligand=EPH:L-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPHATIDYLETHANOLAMINE'>EPH</scene> and <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>
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<table><tr><td colspan='2'>[[2r40]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Heliothis_virescens Heliothis virescens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2R40 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2R40 FirstGlance]. <br>
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|ACTIVITY=
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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]] 2.402&#8491;</td></tr>
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|GENE= EcR ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=7102 Heliothis virescens])
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=20E:(2BETA,3BETA,5BETA,22R)-2,3,14,20,22,25-HEXAHYDROXYCHOLEST-7-EN-6-ONE'>20E</scene>, <scene name='pdbligand=EPH:L-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPHATIDYLETHANOLAMINE'>EPH</scene>, <scene name='pdbligand=FLC:CITRATE+ANION'>FLC</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
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}}
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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=2r40 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2r40 OCA], [https://pdbe.org/2r40 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2r40 RCSB], [https://www.ebi.ac.uk/pdbsum/2r40 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2r40 ProSAT]</span></td></tr>
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</table>
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'''Crystal structure of 20E bound EcR/USP'''
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== Function ==
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[https://www.uniprot.org/uniprot/ECR_HELVI ECR_HELVI] Receptor for ecdysone. Binds to ecdysone response elements (ECRES) (By similarity).
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== Evolutionary Conservation ==
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==Overview==
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[[Image:Consurf_key_small.gif|200px|right]]
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The insect steroid hormone 20-hydroxyecdysone (20E) binds to its cognate nuclear receptor composed of the ecdysone receptor (EcR) and Ultraspiracle (USP) and triggers the main developmental transitions, in particular molting and metamorphosis. We present the crystal structure of the ligand-binding domains of EcR/USP in complex with 20E at 2.4A resolution and compare it with published structures of EcR/USP bound to ponasterone A (ponA). ponA is essentially identical to 20E but lacks the 25-OH group of 20E. The structure of 20E-bound EcR indicates that an additional hydrogen bond is formed compared with the ponA-bound receptor, yet, paradoxically, ponA has a significantly higher affinity for EcR than 20E. Theoretical studies based on docking and free energy methods lead to a rationale for understanding the difference in binding affinities between 20E and ponA. Results of the calculations indicate that the favorable contribution from the extra H-bond made by 25-OH of 20E is counterbalanced by its larger desolvation cost compared with that of ponA. The contribution of 25-OH to the binding affinity is further compared with those of 20- and 22-OH groups. Ligands that lack the 20- or 22-OH group are indeed known to bind less favorably to EcR than 20E, an effect opposite to that observed for ponA. The results indicate that their respective contributions to receptor-ligand complex stability reside mostly in their different contributions to solvation/desolvation. Together, the data demonstrate the critical role of ligand desolvation in determining binding affinity, with general implications for the binding of hormones to their cognate nuclear receptors.
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Check<jmol>
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<jmolCheckbox>
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==About this Structure==
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<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/r4/2r40_consurf.spt"</scriptWhenChecked>
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2R40 is a [[Protein complex]] structure of sequences from [http://en.wikipedia.org/wiki/Heliothis_virescens Heliothis virescens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2R40 OCA].
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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==Reference==
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</jmolCheckbox>
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Critical role of desolvation in the binding of 20-hydroxyecdysone to the ecdysone receptor., Browning C, Martin E, Loch C, Wurtz JM, Moras D, Stote RH, Dejaegere AP, Billas IM, J Biol Chem. 2007 Nov 9;282(45):32924-34. Epub 2007 Sep 11. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/17848566 17848566]
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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=2r40 ConSurf].
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<div style="clear:both"></div>
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__TOC__
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</StructureSection>
[[Category: Heliothis virescens]]
[[Category: Heliothis virescens]]
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[[Category: Protein complex]]
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[[Category: Large Structures]]
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[[Category: Billas, I M.L.]]
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[[Category: Billas IML]]
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[[Category: Browning, C.]]
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[[Category: Browning C]]
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[[Category: Moras, D.]]
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[[Category: Moras D]]
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[[Category: 20E]]
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[[Category: EPH]]
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[[Category: FLC]]
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[[Category: GOL]]
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[[Category: SO4]]
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[[Category: anti-parallel alpha-helical sandwich]]
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[[Category: ecdysone receptor]]
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[[Category: ecr]]
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[[Category: gene regulation]]
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[[Category: nuclear receptor ligand-binding domain]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 18:32:22 2008''
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Current revision

Crystal structure of 20E bound EcR/USP

PDB ID 2r40

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