6piq
From Proteopedia
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| - | '''Unreleased structure''' | ||
| - | + | ==Crystal Structure of EcDsbA in a complex with unpurified reaction product G6 (pyrazole 9)== | |
| + | <StructureSection load='6piq' size='340' side='right'caption='[[6piq]], [[Resolution|resolution]] 2.10Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6PIQ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6PIQ 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]] 2.1Å</td></tr> | ||
| + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CU:COPPER+(II)+ION'>CU</scene>, <scene name='pdbligand=OAV:2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide'>OAV</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=6piq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6piq OCA], [https://pdbe.org/6piq PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6piq RCSB], [https://www.ebi.ac.uk/pdbsum/6piq PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6piq ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | A bottleneck in fragment-based lead development is the lack of systematic approaches to elaborate the initial fragment hits, which usually bind with low affinity to their target. Herein, we describe an analysis using X-ray crystallography of a diverse library of compounds prepared using microscale parallel synthesis. This approach yielded an 8-fold increase in affinity and detailed structural information for the resulting complex, providing an efficient and broadly applicable approach to early fragment development. | ||
| - | + | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).,Bentley MR, Ilyichova OV, Wang G, Williams ML, Sharma G, Alwan WS, Whitehouse RL, Mohanty B, Scammells PJ, Heras B, Martin JL, Totsika M, Capuano B, Doak BC, Scanlon MJ J Med Chem. 2020 Jun 24. doi: 10.1021/acs.jmedchem.0c00111. PMID:32529824<ref>PMID:32529824</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | [[Category: | + | </div> |
| - | [[Category: Bentley | + | <div class="pdbe-citations 6piq" style="background-color:#fffaf0;"></div> |
| - | [[Category: | + | == References == |
| - | [[Category: | + | <references/> |
| - | [[Category: | + | __TOC__ |
| + | </StructureSection> | ||
| + | [[Category: Large Structures]] | ||
| + | [[Category: Bentley M]] | ||
| + | [[Category: Doak B]] | ||
| + | [[Category: Ilyichova OV]] | ||
| + | [[Category: Scanlon MJ]] | ||
Current revision
Crystal Structure of EcDsbA in a complex with unpurified reaction product G6 (pyrazole 9)
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