6rt2: Difference between revisions
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The | ==Crystal structure of Trypanosoma Brucei PEX14 N-terminal domain in complex with small molecules designed to investigate the water envelope== | ||
<StructureSection load='6rt2' size='340' side='right'caption='[[6rt2]], [[Resolution|resolution]] 1.30Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[6rt2]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6RT2 OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6RT2 FirstGlance]. <br> | |||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BME:BETA-MERCAPTOETHANOL'>BME</scene>, <scene name='pdbligand=CV5:(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic+acid'>CV5</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr> | |||
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5oml|5oml]]</td></tr> | |||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=6rt2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6rt2 OCA], [http://pdbe.org/6rt2 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6rt2 RCSB], [http://www.ebi.ac.uk/pdbsum/6rt2 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6rt2 ProSAT]</span></td></tr> | |||
</table> | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
We show that a water envelope network plays a critical role in protein-protein interactions (PPI). The potency of a PPI inhibitor is modulated by orders of magnitude on manipulation of the solvent envelope alone. The structure-activity relationship of PEX14 inhibitors was analyzed as an example using in silico and X-ray data. | |||
Water envelope has a critical impact on the design of protein-protein interaction inhibitors.,Ratkova EL, Dawidowski M, Napolitano V, Dubin G, Fino R, Ostertag MS, Sattler M, Popowicz G, Tetko IV Chem Commun (Camb). 2020 Mar 20. doi: 10.1039/c9cc07714f. PMID:32195483<ref>PMID:32195483</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </div> | ||
<div class="pdbe-citations 6rt2" style="background-color:#fffaf0;"></div> | |||
== References == | |||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Large Structures]] | |||
[[Category: Dawidowski, M]] | [[Category: Dawidowski, M]] | ||
[[Category: Dubin, G]] | [[Category: Dubin, G]] | ||
[[Category: Fino, R]] | [[Category: Fino, R]] | ||
[[Category: Napolitano, V]] | |||
[[Category: Popowicz, G]] | |||
[[Category: Ratkova, E L]] | |||
[[Category: Sattler, M]] | [[Category: Sattler, M]] | ||
[[Category: | [[Category: Tetko, I V]] | ||
[[Category: Peroxisomal translocation]] | |||
[[Category: Ppi inhibition]] | |||
[[Category: Protein-inhibitor complex]] | |||
[[Category: Signaling protein]] | |||
