3ipy: Difference between revisions

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-{{STRUCTURE_3ipy|  PDB=3ipy  |  SCENE=  }}
+==X-Ray structure of Human Deoxycytidine Kinase in complex with an inhibitor==
-===X-Ray structure of Human Deoxycytidine Kinase in complex with an inhibitor===
+<StructureSection load='3ipy' size='340' side='right' caption='[[3ipy]], [[Resolution|resolution]] 2.54&Aring;' scene=''>
-{{ABSTRACT_PUBMED_19836232}}
+== Structural highlights ==
+<table><tr><td colspan='2'>[[3ipy]] is a 2 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=3IPY OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3IPY FirstGlance]. <br>
+</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=B87:4-(1-BENZOTHIOPHEN-2-YL)-6-[4-(2-OXO-2-PYRROLIDIN-1-YLETHYL)PIPERAZIN-1-YL]PYRIMIDINE'>B87</scene>, <scene name='pdbligand=MLT:D-MALATE'>MLT</scene></td></tr>
+<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3ipx|3ipx]]</td></tr>
+<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Deoxycytidine_kinase Deoxycytidine kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.74 2.7.1.74] </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=3ipy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ipy OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3ipy RCSB], [http://www.ebi.ac.uk/pdbsum/3ipy PDBsum]</span></td></tr>
+</table>
+== Evolutionary Conservation ==
+[[Image:Consurf_key_small.gif|200px|right]]
+Check<jmol>
+  <jmolCheckbox>
+    <scriptWhenChecked>select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/ip/3ipy_consurf.spt"</scriptWhenChecked>
+    <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
+    <text>to colour the structure by Evolutionary Conservation</text>
+  </jmolCheckbox>
+</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/chain_selection.php?pdb_ID=2ata ConSurf].
+<div style="clear:both"></div>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+A series of deoxycytidine kinase inhibitors was simultaneously optimized for potency and PK properties. A co-crystal structure then allowed merging this series with a high throughput screening hit to afford a highly potent, selective and orally bioavailable inhibitor, compound 10. This compound showed dose dependent inhibition of deoxycytidine kinase in vivo.
-==Function==
+Lead optimization and structure-based design of potent and bioavailable deoxycytidine kinase inhibitors.,Jessop TC, Tarver JE, Carlsen M, Xu A, Healy JP, Heim-Riether A, Fu Q, Taylor JA, Augeri DJ, Shen M, Stouch TR, Swanson RV, Tari LW, Hunter M, Hoffman I, Keyes PE, Yu XC, Miranda M, Liu Q, Swaffield JC, David Kimball S, Nouraldeen A, Wilson AG, Foushee AM, Jhaver K, Finch R, Anderson S, Oravecz T, Carson KG Bioorg Med Chem Lett. 2009 Dec 1;19(23):6784-7. Epub 2009 Sep 25. PMID:19836232<ref>PMID:19836232</ref>
-[[http://www.uniprot.org/uniprot/DCK_HUMAN DCK_HUMAN]] Required for the phosphorylation of the deoxyribonucleosides deoxycytidine (dC), deoxyguanosine (dG) and deoxyadenosine (dA). Has broad substrate specificity, and does not display selectivity based on the chirality of the substrate. It is also an essential enzyme for the phosphorylation of numerous nucleoside analogs widely employed as antiviral and chemotherapeutic agents.<ref>PMID:18377927</ref><ref>PMID:20614893</ref>
-==About this Structure==
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
-[[3ipy]] is a 2 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=3IPY OCA].
+</div>
-==Reference==
+==See Also==
-<ref group="xtra">PMID:019836232</ref><references group="xtra"/><references/>
+*[[Deoxycytidine kinase|Deoxycytidine kinase]]
+== References ==
+<references/>
+__TOC__
+</StructureSection>
 [[Category: Deoxycytidine kinase]]
 [[Category: Homo sapiens]]
-[[Category: Carson, K G.]]
+[[Category: Carson, K G]]
-[[Category: Hoffman, I.]]
+[[Category: Hoffman, I]]
-[[Category: Hunter, M.]]
+[[Category: Hunter, M]]
-[[Category: Stouch, T R.]]
+[[Category: Stouch, T R]]
-[[Category: Swanson, R V.]]
+[[Category: Swanson, R V]]
-[[Category: Tari, L W.]]
+[[Category: Tari, L W]]
 [[Category: Atp-binding]]
 [[Category: Human deoxycytidine kinase]]