4o1g

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==MTB adenosine kinase in complex with gamma-Thio-ATP==
==MTB adenosine kinase in complex with gamma-Thio-ATP==
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<StructureSection load='4o1g' size='340' side='right' caption='[[4o1g]], [[Resolution|resolution]] 1.50&Aring;' scene=''>
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<StructureSection load='4o1g' size='340' side='right'caption='[[4o1g]], [[Resolution|resolution]] 1.50&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4o1g]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4O1G OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4O1G FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4o1g]] 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=4O1G OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4O1G 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=AGS:PHOSPHOTHIOPHOSPHORIC+ACID-ADENYLATE+ESTER'>AGS</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</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]] 1.5&#8491;</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='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=AGS:PHOSPHOTHIOPHOSPHORIC+ACID-ADENYLATE+ESTER'>AGS</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene></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=4o1g FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4o1g OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4o1g RCSB], [http://www.ebi.ac.uk/pdbsum/4o1g PDBsum]</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=4o1g FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4o1g OCA], [https://pdbe.org/4o1g PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4o1g RCSB], [https://www.ebi.ac.uk/pdbsum/4o1g PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4o1g ProSAT]</span></td></tr>
</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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==See Also==
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</div>
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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: Brynda, J]]
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[[Category: Mycobacterium tuberculosis]]
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[[Category: Dostal, J]]
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[[Category: Brynda J]]
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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: Transferase]]
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[[Category: Pichova I]]

Current revision

MTB adenosine kinase in complex with gamma-Thio-ATP

PDB ID 4o1g

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