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==Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives== | |||
<StructureSection load='6l16' size='340' side='right'caption='[[6l16]], [[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=6L16 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6L16 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=E2U:2-[4-[2-(7-chloranylpyrido[3,4-b][1,4]benzoxazin-5-yl)ethyl]piperidin-1-yl]ethanamine'>E2U</scene>, <scene name='pdbligand=SEP:PHOSPHOSERINE'>SEP</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=6l16 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6l16 OCA], [https://pdbe.org/6l16 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6l16 RCSB], [https://www.ebi.ac.uk/pdbsum/6l16 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6l16 ProSAT]</span></td></tr> | |||
</table> | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
Pim-1 kinase has been widely regarded as an attractive target for anticancer drugs. Here, we reported our continued efforts in structure-based optimization of compound 10-DEBC, a previously identified micromolar Pim-1 inhibitor. Guided by the Site Identification by Ligand Competitive Saturation (SILCS) method, we quickly obtained a series of 10-DEBC derivatives with significantly improved activity and selectivity. In particular, compound 26 exhibited an IC50 value of 0.9 nM, as well as 220- and 8-fold selectivity over Pim-2 and Pim-3 kinases, respectively. | |||
Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors.,Li G, Zhang W, Xie Y, Li Y, Cao R, Zheng G, Huang N, Zhou Y J Chem Inf Model. 2020 May 14. doi: 10.1021/acs.jcim.0c00245. PMID:32407627<ref>PMID:32407627</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </div> | ||
[[Category: Cao | <div class="pdbe-citations 6l16" style="background-color:#fffaf0;"></div> | ||
[[Category: Huang | |||
[[Category: | ==See Also== | ||
[[Category: | *[[Serine/threonine protein kinase 3D structures|Serine/threonine protein kinase 3D structures]] | ||
[[Category: Zhou | == References == | ||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Large Structures]] | |||
[[Category: Cao R]] | |||
[[Category: Huang N]] | |||
[[Category: Xie Y]] | |||
[[Category: Zhang W]] | |||
[[Category: Zhou Y]] | |||
Latest revision as of 13:09, 23 October 2024
Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivativesCrystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives
Structural highlights
Publication Abstract from PubMedPim-1 kinase has been widely regarded as an attractive target for anticancer drugs. Here, we reported our continued efforts in structure-based optimization of compound 10-DEBC, a previously identified micromolar Pim-1 inhibitor. Guided by the Site Identification by Ligand Competitive Saturation (SILCS) method, we quickly obtained a series of 10-DEBC derivatives with significantly improved activity and selectivity. In particular, compound 26 exhibited an IC50 value of 0.9 nM, as well as 220- and 8-fold selectivity over Pim-2 and Pim-3 kinases, respectively. Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors.,Li G, Zhang W, Xie Y, Li Y, Cao R, Zheng G, Huang N, Zhou Y J Chem Inf Model. 2020 May 14. doi: 10.1021/acs.jcim.0c00245. PMID:32407627[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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