5tvv
From Proteopedia
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| - | '''Unreleased structure''' | ||
| - | + | ==Computationally Designed Fentanyl Binder - Fen49* Apo== | |
| + | <StructureSection load='5tvv' size='340' side='right'caption='[[5tvv]], [[Resolution|resolution]] 1.79Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[5tvv]] is a 3 chain structure with sequence from [https://en.wikipedia.org/wiki/Bacillus_subtilis_subsp._subtilis_str._168 Bacillus subtilis subsp. subtilis str. 168]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5TVV OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5TVV 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]] 1.79Å</td></tr> | ||
| + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=K:POTASSIUM+ION'>K</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=5tvv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5tvv OCA], [https://pdbe.org/5tvv PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5tvv RCSB], [https://www.ebi.ac.uk/pdbsum/5tvv PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5tvv ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | == Function == | ||
| + | [https://www.uniprot.org/uniprot/XYNA_BACSU XYNA_BACSU] | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | We describe the computational design of proteins that bind the potent analgesic fentanyl. Our approach employs a fast docking algorithm to find shape complementary ligand placement in protein scaffolds, followed by design of the surrounding residues to optimize binding affinity. Co-crystal structures of the highest affinity binder reveal a highly preorganized binding site, and an overall architecture and ligand placement in close agreement with the design model. We use the designs to generate plant sensors for fentanyl by coupling ligand binding to design stability. The method should be generally useful for detecting toxic hydrophobic compounds in the environment. | ||
| - | + | Computational design of environmental sensors for the potent opioid fentanyl.,Bick MJ, Greisen PJ, Morey KJ, Antunes MS, La D, Sankaran B, Reymond L, Johnsson K, Medford JI, Baker D Elife. 2017 Sep 19;6. pii: e28909. doi: 10.7554/eLife.28909. PMID:28925919<ref>PMID:28925919</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | [[Category: | + | </div> |
| + | <div class="pdbe-citations 5tvv" style="background-color:#fffaf0;"></div> | ||
| + | == References == | ||
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Bacillus subtilis subsp. subtilis str. 168]] | ||
| + | [[Category: Large Structures]] | ||
| + | [[Category: Antunes AS]] | ||
| + | [[Category: Baker D]] | ||
| + | [[Category: Bick MJ]] | ||
| + | [[Category: Greisen PJ]] | ||
| + | [[Category: Johnsson K]] | ||
| + | [[Category: La D]] | ||
| + | [[Category: Medford JI]] | ||
| + | [[Category: Morey KJ]] | ||
| + | [[Category: Reymond L]] | ||
| + | [[Category: Sankaran B]] | ||
Current revision
Computationally Designed Fentanyl Binder - Fen49* Apo
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