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==phosphoinositide-dependent kinase-1 (PDK1) with fragment17== | ==phosphoinositide-dependent kinase-1 (PDK1) with fragment17== | ||
<StructureSection load='3nuy' size='340' side='right' caption='[[3nuy]], [[Resolution|resolution]] 2.10Å' scene=''> | <StructureSection load='3nuy' size='340' side='right'caption='[[3nuy]], [[Resolution|resolution]] 2.10Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>[[3nuy]] is a 1 chain structure with sequence from [ | <table><tr><td colspan='2'>[[3nuy]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Human Human]. 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='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=JPZ:QUINAZOLIN-4(1H)-ONE'>JPZ</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr> | </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=SO4:SULFATE+ION'>SO4</scene></td></tr> | ||
<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=SEP:PHOSPHOSERINE'>SEP</scene></td></tr> | <tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=SEP:PHOSPHOSERINE'>SEP</scene></td></tr> | ||
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3nun|3nun]], [[3nus|3nus]], [[3nuu|3nuu]]</td></tr> | <tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3nun|3nun]], [[3nus|3nus]], [[3nuu|3nuu]]</div></td></tr> | ||
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">PkB-like 1 ([ | <tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">PkB-like 1 ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr> | ||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[ | <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> | </table> | ||
<div style="background-color:#fffaf0;"> | <div style="background-color:#fffaf0;"> | ||
| Line 21: | Line 21: | ||
==See Also== | ==See Also== | ||
*[[ | *[[Pdk1 3D structures|Pdk1 3D structures]] | ||
== References == | == References == | ||
<references/> | <references/> | ||
| Line 27: | Line 27: | ||
</StructureSection> | </StructureSection> | ||
[[Category: Human]] | [[Category: Human]] | ||
[[Category: Large Structures]] | |||
[[Category: Campobasso, N]] | [[Category: Campobasso, N]] | ||
[[Category: Ward, P]] | [[Category: Ward, P]] | ||
[[Category: Kinase domain]] | [[Category: Kinase domain]] | ||
[[Category: Transferase]] | [[Category: Transferase]] | ||
Revision as of 10:09, 12 May 2022
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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