3ipy

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{{Seed}}
 
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[[Image:3ipy.jpg|left|200px]]
 
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==X-Ray structure of Human Deoxycytidine Kinase in complex with an inhibitor==
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The line below this paragraph, containing "STRUCTURE_3ipy", creates the "Structure Box" on the page.
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<StructureSection load='3ipy' size='340' side='right'caption='[[3ipy]], [[Resolution|resolution]] 2.54&Aring;' scene=''>
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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== Structural highlights ==
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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<table><tr><td colspan='2'>[[3ipy]] is a 2 chain structure with sequence from [https://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 [https://proteopedia.org/fgij/fg.htm?mol=3IPY FirstGlance]. <br>
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or leave the SCENE parameter empty for the default display.
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.54&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><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>
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{{STRUCTURE_3ipy| PDB=3ipy | SCENE= }}
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3ipy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ipy OCA], [https://pdbe.org/3ipy PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3ipy RCSB], [https://www.ebi.ac.uk/pdbsum/3ipy PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3ipy ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://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>
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/ip/3ipy_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</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/main_output.php?pdb_ID=3ipy ConSurf].
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<div style="clear:both"></div>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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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.
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===X-Ray structure of Human Deoxycytidine Kinase in complex with an inhibitor===
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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>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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<div class="pdbe-citations 3ipy" style="background-color:#fffaf0;"></div>
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==See Also==
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The line below this paragraph, {{ABSTRACT_PUBMED_19836232}}, adds the Publication Abstract to the page
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*[[Deoxycytidine kinase 3D structures|Deoxycytidine kinase 3D structures]]
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(as it appears on PubMed at http://www.pubmed.gov), where 19836232 is the PubMed ID number.
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== References ==
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<references/>
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{{ABSTRACT_PUBMED_19836232}}
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__TOC__
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</StructureSection>
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==About this Structure==
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3IPY is a 2 chains structure with sequences 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].
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==Reference==
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<ref group="xtra">PMID:19836232</ref><references group="xtra"/>
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[[Category: Deoxycytidine kinase]]
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[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: Carson, K G.]]
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[[Category: Large Structures]]
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[[Category: Hoffman, I.]]
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[[Category: Carson KG]]
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[[Category: Hunter, M.]]
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[[Category: Hoffman I]]
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[[Category: Stouch, T R.]]
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[[Category: Hunter M]]
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[[Category: Swanson, R V.]]
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[[Category: Stouch TR]]
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[[Category: Tari, L W.]]
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[[Category: Swanson RV]]
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[[Category: Atp-binding]]
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[[Category: Tari LW]]
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[[Category: Human deoxycytidine kinase]]
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[[Category: Kinase]]
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[[Category: Nucleotide-binding]]
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[[Category: Transferase-transferase inhibitor complex]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Wed Aug 18 11:41:01 2010''
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Current revision

X-Ray structure of Human Deoxycytidine Kinase in complex with an inhibitor

PDB ID 3ipy

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