View source for 3v7y

==Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with 5'-N-Propargylamino-5'-deoxyadenosine==
<StructureSection load='3v7y' size='340' side='right' caption='[[3v7y]], [[Resolution|resolution]] 1.97&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[3v7y]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Listeria_monocytogenes Listeria monocytogenes]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3V7Y OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3V7Y FirstGlance]. <br>
</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=A3N:5-DEOXY-5-(PROP-2-YN-1-YLAMINO)ADENOSINE'>A3N</scene>, <scene name='pdbligand=CIT:CITRIC+ACID'>CIT</scene><br>
<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[2i2c|2i2c]], [[3v7v|3v7v]], [[3v7w|3v7w]], [[3v80|3v80]], [[3v8m|3v8m]], [[3v8n|3v8n]], [[3v8p|3v8p]], [[3v8q|3v8q]], [[3v8r|3v8r]]</td></tr>
<tr><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">ppnK1, lmo0968 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1639 Listeria monocytogenes])</td></tr>
<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/NAD(+)_kinase NAD(+) kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.23 2.7.1.23] </span></td></tr>
<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3v7y FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3v7y OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3v7y RCSB], [http://www.ebi.ac.uk/pdbsum/3v7y PDBsum]</span></td></tr>
<table>
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== Publication Abstract from PubMed ==
Making new ligands for a given protein by in situ ligation of building blocks (or fragments) is an attractive method. However, it suffers from inherent limitations, such as the limited number of available chemical reactions and the low information content of usual chemical library deconvolution. Here, we describe a focused screening of adenosine derivatives using X-ray crystallography. We discovered an unexpected and biocompatible chemical reactivity and have simultaneously identified the mode of binding of the resulting products. We observed that the NAD kinase from Listeria monocytogenes (LmNADK1) can promote amide formation between 5'-amino-5'-deoxyadenosine and carboxylic acid groups. This unexpected reactivity allowed us to bridge in situ two adenosine derivatives to fully occupy the active NAD site. This guided the design of a close analog showing micromolar inhibition of two human pathogenic NAD kinases and potent bactericidal activity against Staphylococcus aureus in vitro.

Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.,Gelin M, Poncet-Montange G, Assairi L, Morellato L, Huteau V, Dugue L, Dussurget O, Pochet S, Labesse G Structure. 2012 May 16. PMID:22608967<ref>PMID:22608967</ref>

From MEDLINEÂ®/PubMedÂ®, a database of the U.S. National Library of Medicine.<br>
</div>
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Listeria monocytogenes]]
[[Category: Assairi, L.]]
[[Category: Dugu, L.]]
[[Category: Dussurget, O.]]
[[Category: Gelin, M.]]
[[Category: Huteau, V.]]
[[Category: Labesse, G.]]
[[Category: Morellato, L.]]
[[Category: Pochet, S.]]
[[Category: Poncet-Montange, G.]]
[[Category: Inorganic polyphosphate/atp-nad kinase 1]]
[[Category: Ligand-screening by crystallography]]
[[Category: Transferase]]
[[Category: Two-domain kinase]]