6rt2: Difference between revisions
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New page: '''Unreleased structure''' The entry 6rt2 is ON HOLD Authors: Napolitano, V., Ratkova, E.L., Dawidowski, M., Dubin, G., Fino, R., Popowicz, G., Sattler, M., Tetko, I.V. Description: Cr... |
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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 with sequence from [https://en.wikipedia.org/wiki/Trypanosoma_brucei_brucei Trypanosoma brucei brucei]. 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 [https://proteopedia.org/fgij/fg.htm?mol=6RT2 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]] 1.3Å</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='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=6rt2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6rt2 OCA], [https://pdbe.org/6rt2 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6rt2 RCSB], [https://www.ebi.ac.uk/pdbsum/6rt2 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6rt2 ProSAT]</span></td></tr> | |||
</table> | |||
== Function == | |||
[https://www.uniprot.org/uniprot/Q8IEW2_TRYBB Q8IEW2_TRYBB] | |||
<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> | ||
[[Category: Dawidowski | <div class="pdbe-citations 6rt2" style="background-color:#fffaf0;"></div> | ||
[[Category: | == References == | ||
[[Category: | <references/> | ||
[[Category: | __TOC__ | ||
[[Category: | </StructureSection> | ||
[[Category: | [[Category: Large Structures]] | ||
[[Category: Sattler | [[Category: Trypanosoma brucei brucei]] | ||
[[Category: | [[Category: Dawidowski M]] | ||
[[Category: Dubin G]] | |||
[[Category: Fino R]] | |||
[[Category: Napolitano V]] | |||
[[Category: Popowicz G]] | |||
[[Category: Ratkova EL]] | |||
[[Category: Sattler M]] | |||
[[Category: Tetko IV]] | |||
