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3v8n

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Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with 8-bromo-5'-amino-5'-deoxyadenosine, reacted with a citrate molecule in N site

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 <StructureSection load='3v8n' size='340' side='right'caption='[[3v8n]], [[Resolution|resolution]] 2.38&Aring;' scene=''>
 == Structural highlights ==
-<table><tr><td colspan='2'>[[3v8n]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/"bacterium_monocytogenes_hominis"_nyfeldt_1932 "bacterium monocytogenes hominis" nyfeldt 1932]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3V8N OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3V8N FirstGlance]. <br>
+<table><tr><td colspan='2'>[[3v8n]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Listeria_monocytogenes Listeria monocytogenes]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3V8N OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3V8N FirstGlance]. <br>
-</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=5CI:8-BROMO-5-{[3-CARBOXY-2-(CARBOXYMETHYL)-2-HYDROXYPROPANOYL]AMINO}-5-DEOXYADENOSINE'>5CI</scene>, <scene name='pdbligand=5NB:5-AMINO-8-BROMO-5-DEOXYADENOSINE'>5NB</scene>, <scene name='pdbligand=CIT:CITRIC+ACID'>CIT</scene></td></tr>
+</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.3801&#8491;</td></tr>
-<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[2i2c|2i2c]], [[3v7v|3v7v]], [[3v7w|3v7w]], [[3v7y|3v7y]], [[3v80|3v80]], [[3v8m|3v8m]], [[3v8p|3v8p]], [[3v8q|3v8q]], [[3v8r|3v8r]]</div></td></tr>
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=5CI:8-BROMO-5-{[3-CARBOXY-2-(CARBOXYMETHYL)-2-HYDROXYPROPANOYL]AMINO}-5-DEOXYADENOSINE'>5CI</scene>, <scene name='pdbligand=5NB:5-AMINO-8-BROMO-5-DEOXYADENOSINE'>5NB</scene>, <scene name='pdbligand=CIT:CITRIC+ACID'>CIT</scene></td></tr>
-<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">ppnK1, lmo0968 ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1639 "Bacterium monocytogenes hominis" Nyfeldt 1932])</td></tr>
-<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/NAD(+)_kinase NAD(+) kinase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.23 2.7.1.23] </span></td></tr>
 <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3v8n FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3v8n OCA], [https://pdbe.org/3v8n PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3v8n RCSB], [https://www.ebi.ac.uk/pdbsum/3v8n PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3v8n ProSAT]</span></td></tr>
 </table>
 == Function ==
-[[https://www.uniprot.org/uniprot/NADK1_LISMO NADK1_LISMO]] Involved in the regulation of the intracellular balance of NAD and NADP, and is a key enzyme in the biosynthesis of NADP. Catalyzes specifically the phosphorylation on 2'-hydroxyl of the adenosine moiety of NAD to yield NADP.[HAMAP-Rule:MF_00361]<ref>PMID:17686780</ref> <ref>PMID:22608967</ref>
+[https://www.uniprot.org/uniprot/NADK1_LISMO NADK1_LISMO] Involved in the regulation of the intracellular balance of NAD and NADP, and is a key enzyme in the biosynthesis of NADP. Catalyzes specifically the phosphorylation on 2'-hydroxyl of the adenosine moiety of NAD to yield NADP.[HAMAP-Rule:MF_00361]<ref>PMID:17686780</ref> <ref>PMID:22608967</ref>
-<div style="background-color:#fffaf0;">
-== 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>
+==See Also==
+*[[NAD kinase|NAD kinase]]
-From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
-</div>
-<div class="pdbe-citations 3v8n" style="background-color:#fffaf0;"></div>
 == References ==
 <references/>
 __TOC__
 </StructureSection>
-[[Category: Bacterium monocytogenes hominis nyfeldt 1932]]
 [[Category: Large Structures]]
-[[Category: Assairi, L]]
+[[Category: Listeria monocytogenes]]
-[[Category: Dugu, L]]
+[[Category: Assairi L]]
-[[Category: Dussurget, O]]
+[[Category: Dugu L]]
-[[Category: Gelin, M]]
+[[Category: Dussurget O]]
-[[Category: Huteau, V]]
+[[Category: Gelin M]]
-[[Category: Labesse, G]]
+[[Category: Huteau V]]
-[[Category: Morellato, L]]
+[[Category: Labesse G]]
-[[Category: Pochet, S]]
+[[Category: Morellato L]]
-[[Category: Poncet-Montange, G]]
+[[Category: Pochet S]]
-[[Category: Inorganic polyphosphate/atp-nad kinase 1]]
+[[Category: Poncet-Montange G]]
-[[Category: Ligand-screening by crystallography]]
-[[Category: Transferase]]
-[[Category: Two-domain kinase]]

3v8n

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Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with 8-bromo-5'-amino-5'-deoxyadenosine, reacted with a citrate molecule in N site

Structural highlights

Function

See Also

References

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