4pvv

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==Micobacterial Adenosine Kinase in complex with inhibitor==
==Micobacterial Adenosine Kinase in complex with inhibitor==
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<StructureSection load='4pvv' size='340' side='right' caption='[[4pvv]], [[Resolution|resolution]] 2.50&Aring;' scene=''>
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<StructureSection load='4pvv' size='340' side='right'caption='[[4pvv]], [[Resolution|resolution]] 2.50&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4pvv]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4PVV OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4PVV FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4pvv]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Mycobacterium_tuberculosis Mycobacterium tuberculosis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4PVV OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4PVV FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=HO4:5-ETHYNYL-7-(BETA-D-RIBOFURANOSYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE'>HO4</scene></td></tr>
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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]] 2.5&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4o1l|4o1l]]</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=HO4:5-ETHYNYL-7-(BETA-D-RIBOFURANOSYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE'>HO4</scene></td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Adenosine_kinase Adenosine kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.20 2.7.1.20] </span></td></tr>
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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=4pvv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4pvv OCA], [https://pdbe.org/4pvv PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4pvv RCSB], [https://www.ebi.ac.uk/pdbsum/4pvv PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4pvv ProSAT]</span></td></tr>
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<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=4pvv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4pvv OCA], [http://pdbe.org/4pvv PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4pvv RCSB], [http://www.ebi.ac.uk/pdbsum/4pvv PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4pvv ProSAT]</span></td></tr>
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</table>
</table>
== Function ==
== Function ==
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[[http://www.uniprot.org/uniprot/ADOK_MYCTU ADOK_MYCTU]] ATP dependent phosphorylation of adenosine to monophosphate derivatives (By similarity).
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[https://www.uniprot.org/uniprot/ADOK_MYCTU ADOK_MYCTU] ATP dependent phosphorylation of adenosine to monophosphate derivatives (By similarity).
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Adenosine kinase (ADK) from Mycobacterium tuberculosis (Mtb) was selected as a target for design of antimycobacterial nucleosides. Screening of 7-(het)aryl-7-deazaadenine ribonucleosides with Mtb and human (h) ADKs and testing with wild-type and drug-resistant Mtb strains identified specific inhibitors of Mtb ADK with micromolar antimycobacterial activity and low cytotoxicity. X-ray structures of complexes of Mtb and hADKs with 7-ethynyl-7-deazaadenosine showed differences in inhibitor interactions in the adenosine binding sites. 1D (1)H STD NMR experiments revealed that these inhibitors are readily accommodated into the ATP and adenosine binding sites of Mtb ADK, whereas they bind preferentially into the adenosine site of hADK. Occupation of the Mtb ADK ATP site with inhibitors and formation of catalytically less competent semiopen conformation of MtbADK after inhibitor binding in the adenosine site explain the lack of phosphorylation of 7-substituted-7-deazaadenosines. Semiempirical quantum mechanical analysis confirmed different affinity of nucleosides for the Mtb ADK adenosine and ATP sites.
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Structural Basis for Inhibition of Mycobacterial and Human Adenosine Kinase by 7-Substituted 7-(Het)aryl-7-deazaadenine Ribonucleosides.,Snasel J, Naus P, Dostal J, Hnizda A, Fanfrlik J, Brynda J, Bourderioux A, Dusek M, Dvorakova H, Stolarikova J, Zabranska H, Pohl R, Konecny P, Dzubak P, Votruba I, Hajduch M, Rezacova P, Veverka V, Hocek M, Pichova I J Med Chem. 2014 Oct 23;57(20):8268-79. doi: 10.1021/jm500497v. Epub 2014 Oct 8. PMID:25259627<ref>PMID:25259627</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 4pvv" style="background-color:#fffaf0;"></div>
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==See Also==
==See Also==
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*[[Adenosine kinase|Adenosine kinase]]
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*[[Adenosine kinase 3D structures|Adenosine kinase 3D structures]]
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Adenosine kinase]]
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[[Category: Large Structures]]
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[[Category: Dostal, J]]
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[[Category: Mycobacterium tuberculosis]]
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[[Category: Hocek, M]]
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[[Category: Dostal J]]
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[[Category: Pichova, I]]
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[[Category: Hocek M]]
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[[Category: Rezacova, P]]
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[[Category: Pichova I]]
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[[Category: Transferase-transferase inhibitor complex]]
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[[Category: Rezacova P]]

Current revision

Micobacterial Adenosine Kinase in complex with inhibitor

PDB ID 4pvv

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