3nuy: Difference between revisions
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New page: '''Unreleased structure''' The entry 3nuy is ON HOLD Authors: Campobasso, N., Ward, P. Description: phosphoinositide-dependent kinase-1 (PDK1) with fragment17 ''Page seeded by [http:/... |
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==phosphoinositide-dependent kinase-1 (PDK1) with fragment17== | |||
<StructureSection load='3nuy' size='340' side='right'caption='[[3nuy]], [[Resolution|resolution]] 2.10Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[3nuy]] is a 1 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=3NUY OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3NUY 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=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=JPZ:QUINAZOLIN-4(1H)-ONE'>JPZ</scene>, <scene name='pdbligand=SEP:PHOSPHOSERINE'>SEP</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=3nuy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3nuy OCA], [https://pdbe.org/3nuy PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3nuy RCSB], [https://www.ebi.ac.uk/pdbsum/3nuy PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3nuy ProSAT]</span></td></tr> | |||
</table> | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
Fragment screening of phosphoinositide-dependent kinase-1 (PDK1) in a biochemical kinase assay afforded hits that were characterized and prioritized based on ligand efficiency and binding interactions with PDK1 as determined by NMR. Subsequent crystallography and follow-up screening led to the discovery of aminoindazole 19, a potent leadlike PDK1 inhibitor with high ligand efficiency. Well-defined structure-activity relationships and protein crystallography provide a basis for further elaboration and optimization of 19 as a PDK1 inhibitor. | |||
Aminoindazole PDK1 Inhibitors: A Case Study in Fragment-Based Drug Discovery.,Medina JR, Blackledge CW, Heerding DA, Campobasso N, Ward P, Briand J, Wright L, Axten JM ACS Med Chem Lett. 2010 Jul 22;1(8):439-42. doi: 10.1021/ml100136n. eCollection, 2010 Nov 11. PMID:24900229<ref>PMID:24900229</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
</div> | |||
<div class="pdbe-citations 3nuy" style="background-color:#fffaf0;"></div> | |||
==See Also== | |||
*[[Pdk1 3D structures|Pdk1 3D structures]] | |||
== References == | |||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Homo sapiens]] | |||
[[Category: Large Structures]] | |||
[[Category: Campobasso N]] | |||
[[Category: Ward P]] | |||
Latest revision as of 05:11, 21 November 2024
phosphoinositide-dependent kinase-1 (PDK1) with fragment17phosphoinositide-dependent kinase-1 (PDK1) with fragment17
Structural highlights
Publication Abstract from PubMedFragment screening of phosphoinositide-dependent kinase-1 (PDK1) in a biochemical kinase assay afforded hits that were characterized and prioritized based on ligand efficiency and binding interactions with PDK1 as determined by NMR. Subsequent crystallography and follow-up screening led to the discovery of aminoindazole 19, a potent leadlike PDK1 inhibitor with high ligand efficiency. Well-defined structure-activity relationships and protein crystallography provide a basis for further elaboration and optimization of 19 as a PDK1 inhibitor. Aminoindazole PDK1 Inhibitors: A Case Study in Fragment-Based Drug Discovery.,Medina JR, Blackledge CW, Heerding DA, Campobasso N, Ward P, Briand J, Wright L, Axten JM ACS Med Chem Lett. 2010 Jul 22;1(8):439-42. doi: 10.1021/ml100136n. eCollection, 2010 Nov 11. PMID:24900229[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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