View source for 3v66


==HUMAN SQUALENE SYNTHASE IN COMPLEX WITH 2-(1-{2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}-4-piperidinyl)acetic acid==
<StructureSection load='3v66' size='340' side='right'caption='[[3v66]], [[Resolution|resolution]] 1.80&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[3v66]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3V66 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3V66 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]] 1.8&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=D3A:(1-{[(4R,6S)-8-CHLORO-6-(2,3-DIMETHOXYPHENYL)-4H,6H-PYRROLO[1,2-A][4,1]BENZOXAZEPIN-4-YL]ACETYL}PIPERIDIN-4-YL)ACETIC+ACID'>D3A</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</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=3v66 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3v66 OCA], [https://pdbe.org/3v66 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3v66 RCSB], [https://www.ebi.ac.uk/pdbsum/3v66 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3v66 ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/FDFT_HUMAN FDFT_HUMAN] 
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
In the present article, we have reported the design, synthesis, and identification of highly potent benzhydrol derivatives as squalene synthase inhibitors (compound 1). Unfortunately, the in vivo efficacies of the compounds were not enough for acquiring the clinical candidate. We continued our investigation to obtain a more in vivo efficacious template than the benzhydrol template. In our effort, we focused on a benzoxazepine ring and designed a new tricyclic scaffold by the incorporation of heterocycle into it. Prepared pyrrolobenzoxazepine derivatives showed further efficient in vitro and in vivo activities.

Discovery of novel tricyclic compounds as squalene synthase inhibitors.,Ichikawa M, Ohtsuka M, Ohki H, Haginoya N, Itoh M, Sugita K, Usui H, Suzuki M, Terayama K, Kanda A Bioorg Med Chem. 2012 May 1;20(9):3072-93. doi: 10.1016/j.bmc.2012.02.054. Epub, 2012 Mar 8. PMID:22464687<ref>PMID:22464687</ref>

From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 3v66" style="background-color:#fffaf0;"></div>

==See Also==
*[[Squalene synthase|Squalene synthase]]
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Homo sapiens]]
[[Category: Large Structures]]
[[Category: Haginoya N]]
[[Category: Higashihashi N]]
[[Category: Ichikawa M]]
[[Category: Itoh M]]
[[Category: Ohki H]]
[[Category: Ohtsuka M]]
[[Category: Sugita K]]
[[Category: Suzuki M]]
[[Category: Usui H]]