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3ant

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==Human soluble epoxide hydrolase in complex with a synthetic inhibitor==
==Human soluble epoxide hydrolase in complex with a synthetic inhibitor==
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<StructureSection load='3ant' size='340' side='right'caption='[[3ant]]' scene=''>
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<StructureSection load='3ant' size='340' side='right'caption='[[3ant]], [[Resolution|resolution]] 2.40&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3ANT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3ANT FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3ant]] is a 2 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=3ANT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3ANT FirstGlance]. <br>
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</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=3ant FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ant OCA], [https://pdbe.org/3ant PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3ant RCSB], [https://www.ebi.ac.uk/pdbsum/3ant PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3ant ProSAT]</span></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]] 2.4&#8491;</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=S82:4-[3-(1-METHYLETHYL)-1,2,4-OXADIAZOL-5-YL]-N-[(1S,2R)-2-PHENYLCYCLOPROPYL]PIPERIDINE-1-CARBOXAMIDE'>S82</scene></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=3ant FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ant OCA], [https://pdbe.org/3ant PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3ant RCSB], [https://www.ebi.ac.uk/pdbsum/3ant PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3ant ProSAT]</span></td></tr>
</table>
</table>
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== Function ==
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[https://www.uniprot.org/uniprot/HYES_HUMAN HYES_HUMAN] Bifunctional enzyme. The C-terminal domain has epoxide hydrolase activity and acts on epoxides (alkene oxides, oxiranes) and arene oxides. Plays a role in xenobiotic metabolism by degrading potentially toxic epoxides. Also determines steady-state levels of physiological mediators. The N-terminal domain has lipid phosphatase activity, with the highest activity towards threo-9,10-phosphonooxy-hydroxy-octadecanoic acid, followed by erythro-9,10-phosphonooxy-hydroxy-octadecanoic acid, 12-phosphonooxy-octadec-9Z-enoic acid, 12-phosphonooxy-octadec-9E-enoic acid, and p-nitrophenyl phospate.<ref>PMID:12574508</ref> <ref>PMID:12574510</ref>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Ligand efficiency is frequently used to evaluate fragment compounds in fragment-based drug discovery. We applied ligand efficiency indices in a conventional virtual screening-initiated lead generation study of soluble epoxide hydrolase inhibitors. From a considerable number of screening hits, we carefully selected a compound exhibiting relatively weak inhibitory activity but high ligand efficiency. This ligand efficiency-guided selection could reveal compounds possessing preferable lead-like characteristics in terms of molecular size and lipophilicity. The following hit-to-lead medicinal chemistry campaign successfully led to a more potent, ADMET-clean, lead-like compound preserving high ligand efficiency. Retrospective analyses, including consideration of the more recently proposed indices of ligand efficiency, shed light on the validity of our hit triage and hit-to-lead studies. The present work proposes a practical methodology for lead generation using the concept of ligand efficiency.
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A Practical Use of Ligand Efficiency Indices Out of the Fragment-Based Approach: Ligand Efficiency-Guided Lead Identification of Soluble Epoxide Hydrolase Inhibitors.,Tanaka D, Tsuda Y, Shiyama T, Nishimura T, Chiyo N, Tominaga Y, Sawada N, Mimoto T, Kusunose N J Med Chem. 2010 Dec 30. PMID:21192659<ref>PMID:21192659</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 3ant" style="background-color:#fffaf0;"></div>
==See Also==
==See Also==
*[[Epoxide hydrolase 3D structures|Epoxide hydrolase 3D structures]]
*[[Epoxide hydrolase 3D structures|Epoxide hydrolase 3D structures]]
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== References ==
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<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Homo sapiens]]
[[Category: Large Structures]]
[[Category: Large Structures]]
[[Category: Chiyo N]]
[[Category: Chiyo N]]

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Human soluble epoxide hydrolase in complex with a synthetic inhibitor

PDB ID 3ant

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