View source for 6l17


==Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives==
<StructureSection load='6l17' size='340' side='right'caption='[[6l17]], [[Resolution|resolution]] 1.75&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6L17 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6L17 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]] 1.75&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=E2X:7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazin-8-amine'>E2X</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=6l17 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6l17 OCA], [https://pdbe.org/6l17 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6l17 RCSB], [https://www.ebi.ac.uk/pdbsum/6l17 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6l17 ProSAT]</span></td></tr>
</table>
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== 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&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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<div class="pdbe-citations 6l17" style="background-color:#fffaf0;"></div>

==See Also==
*[[Serine/threonine protein kinase 3D structures|Serine/threonine protein kinase 3D structures]]
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Large Structures]]
[[Category: Cao R]]
[[Category: Huang N]]
[[Category: Xie Y]]
[[Category: Zhang W]]
[[Category: Zhou Y]]