3pa4: Difference between revisions

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-[[Image:3pa4.png|left|200px]]
+==X-ray crystal structure of compound 2a bound to human CHK1 kinase domain==
+<StructureSection load='3pa4' size='340' side='right' caption='[[3pa4]], [[Resolution|resolution]] 1.59&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>[[3pa4]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3PA4 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3PA4 FirstGlance]. <br>
+</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=C72:2-(4-CHLOROPHENYL)-4-[(3S)-PIPERIDIN-3-YLAMINO]THIENO[3,2-C]PYRIDINE-7-CARBOXAMIDE'>C72</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene></td></tr>
+<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">CHEK1, CHK1 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])</td></tr>
+<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Non-specific_serine/threonine_protein_kinase Non-specific serine/threonine protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.1 2.7.11.1] </span></td></tr>
+<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3pa4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3pa4 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3pa4 RCSB], [http://www.ebi.ac.uk/pdbsum/3pa4 PDBsum]</span></td></tr>
+</table>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+A novel series of CHK1 inhibitors based on thienopyridine template has been designed and synthesized. These inhibitors maintain critical hydrogen bonding with the hinge and conserved water in the ATP binding site. Several compounds show single digit nanomolar CHK1 activities. Compound 70 shows excellent enzymatic activity of 1 nM.
-{{STRUCTURE_3pa4|  PDB=3pa4  |  SCENE=  }}
+Design, synthesis and SAR of thienopyridines as potent CHK1 inhibitors.,Zhao L, Zhang Y, Dai C, Guzi T, Wiswell D, Seghezzi W, Parry D, Fischmann T, Siddiqui MA Bioorg Med Chem Lett. 2010 Dec 15;20(24):7216-21. Epub 2010 Oct 26. PMID:21074424<ref>PMID:21074424</ref>
-===X-ray crystal structure of compound 2a bound to human CHK1 kinase domain===
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
-{{ABSTRACT_PUBMED_21074424}}
-==About this Structure==
-[[3pa4]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3PA4 OCA].
 ==See Also==
 *[[Serine/threonine protein kinase|Serine/threonine protein kinase]]
+== References ==
-==Reference==
+<references/>
-<ref group="xtra">PMID:021074424</ref><references group="xtra"/>
+__TOC__
+</StructureSection>
 [[Category: Homo sapiens]]
 [[Category: Non-specific serine/threonine protein kinase]]
-[[Category: Fischmann, T O.]]
+[[Category: Fischmann, T O]]
 [[Category: Kinase]]
 [[Category: Phosphatase]]
 [[Category: Transferase]]
 [[Category: Transferase-transferase inhibitor complex]]