9rap: Difference between revisions

Line 1:

~~'''Unreleased structure'''~~

~~The entry~~ 9rap is ~~ON HOLD until Paper~~ Publication

==VDR complex with UG-635==

== Structural highlights ==

<table><tr><td colspan='2'>[[9rap]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Danio_rerio Danio rerio] and [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=9RAP OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=9RAP FirstGlance]. <br>

</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.2Å</td></tr>

<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=A1JD0:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{S})-6-[bis(oxidanyl)amino]-6-methyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol'>A1JD0</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</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=9rap FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=9rap OCA], [https://pdbe.org/9rap PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=9rap RCSB], [https://www.ebi.ac.uk/pdbsum/9rap PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=9rap ProSAT]</span></td></tr>

</table>

== Function ==

[https://www.uniprot.org/uniprot/VDRA_DANRE VDRA_DANRE] Nuclear hormone receptor. Transcription factor that mediates the action of vitamin D3 by controlling the expression of hormone sensitive genes. Regulates transcription of hormone sensitive genes via its association with the WINAC complex, a chromatin-remodeling complex. Plays a central role in calcium homeostasis.<ref>PMID:17218092</ref>

== Publication Abstract from PubMed ==

We report the synthesis and pharmacological evaluation of UG-635, a novel 25-nitro vitamin D analogue bearing a 20-epimeric configuration. Cytotoxicity studies in SH-SY5Y neuroblastoma and HepG2 hepatocarcinoma cells showed that UG-635 is well tolerated at low concentrations but reduces viability at higher doses. Importantly, UG-635 demonstrated protective effects against oxidative stress in neuronal cells and exhibited anti-proliferative activity in breast cancer (MCF7) and osteoblast (MC3T3-E1) models, with efficacy comparable to calcitriol. Structural and crystallographic analyses revealed efficient binding to the vitamin D receptor (VDR), stabilizing its active conformation through favorable interactions with anchoring histidines. These findings highlight UG-635 as a promising vitamin D analogue with potential pharmacological relevance in cancer and neurodegenerative disease contexts, combining anti-proliferative and cytoprotective properties.

~~Authors~~:

25-nitro-20-epi-vitamin D analogue with anti-proliferative and cytoprotective properties: Biological and pharmacological evaluation.,Gomez-Bouzo U, Peluso-Iltis C, Barreiro S, Fernandes C, Verlinden L, Verstuyf A, Borges F, Rochel N, Gomez G, Fall Y Exp Mol Pathol. 2026 Mar;145:105036. doi: 10.1016/j.yexmp.2026.105036. Epub 2026 , Feb 23. PMID:41734645<ref>PMID:41734645</ref>

~~Description~~:

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>

[[Category: ~~Unreleased~~ Structures]]

</div>

== References ==

__TOC__

</StructureSection>

[[Category: Danio rerio]]

[[Category: Homo sapiens]]

[[Category: Large Structures]]

[[Category: Rochel N]]

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@@ Line 1: / Line 1: @@
-'''Unreleased structure'''
-The entry 9rap is ON HOLD  until Paper Publication
+==VDR complex with UG-635==
+<StructureSection load='9rap' size='340' side='right'caption='[[9rap]], [[Resolution|resolution]] 2.20&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>[[9rap]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Danio_rerio Danio rerio] and [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=9RAP OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=9RAP FirstGlance]. <br>
+</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.2&#8491;</td></tr>
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=A1JD0:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{S})-6-[bis(oxidanyl)amino]-6-methyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol'>A1JD0</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</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=9rap FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=9rap OCA], [https://pdbe.org/9rap PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=9rap RCSB], [https://www.ebi.ac.uk/pdbsum/9rap PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=9rap ProSAT]</span></td></tr>
+</table>
+== Function ==
+[https://www.uniprot.org/uniprot/VDRA_DANRE VDRA_DANRE] Nuclear hormone receptor. Transcription factor that mediates the action of vitamin D3 by controlling the expression of hormone sensitive genes. Regulates transcription of hormone sensitive genes via its association with the WINAC complex, a chromatin-remodeling complex. Plays a central role in calcium homeostasis.<ref>PMID:17218092</ref>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+We report the synthesis and pharmacological evaluation of UG-635, a novel 25-nitro vitamin D analogue bearing a 20-epimeric configuration. Cytotoxicity studies in SH-SY5Y neuroblastoma and HepG2 hepatocarcinoma cells showed that UG-635 is well tolerated at low concentrations but reduces viability at higher doses. Importantly, UG-635 demonstrated protective effects against oxidative stress in neuronal cells and exhibited anti-proliferative activity in breast cancer (MCF7) and osteoblast (MC3T3-E1) models, with efficacy comparable to calcitriol. Structural and crystallographic analyses revealed efficient binding to the vitamin D receptor (VDR), stabilizing its active conformation through favorable interactions with anchoring histidines. These findings highlight UG-635 as a promising vitamin D analogue with potential pharmacological relevance in cancer and neurodegenerative disease contexts, combining anti-proliferative and cytoprotective properties.
-Authors:
+-nitro-20-epi-vitamin D analogue with anti-proliferative and cytoprotective properties: Biological and pharmacological evaluation.,Gomez-Bouzo U, Peluso-Iltis C, Barreiro S, Fernandes C, Verlinden L, Verstuyf A, Borges F, Rochel N, Gomez G, Fall Y Exp Mol Pathol. 2026 Mar;145:105036. doi: 10.1016/j.yexmp.2026.105036. Epub 2026 , Feb 23. PMID:41734645<ref>PMID:41734645</ref>
-Description:
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
-[[Category: Unreleased Structures]]
+</div>
+<div class="pdbe-citations 9rap" style="background-color:#fffaf0;"></div>
+== References ==
+<references/>
+__TOC__
+</StructureSection>
+[[Category: Danio rerio]]
+[[Category: Homo sapiens]]
+[[Category: Large Structures]]
+[[Category: Rochel N]]