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2ztw

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[[Image:2ztw.png|left|200px]]
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==Structure of 3-isopropylmalate dehydrogenase in complex with the inhibitor and NAD+==
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<StructureSection load='2ztw' size='340' side='right' caption='[[2ztw]], [[Resolution|resolution]] 2.79&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[2ztw]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Thermus_thermophilus Thermus thermophilus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2ZTW OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2ZTW FirstGlance]. <br>
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</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DEI:(2Z)-2-HYDROXY-3-(METHYLSULFANYL)PROP-2-ENOIC+ACID'>DEI</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene><br>
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<tr><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">leuB, TTHA1230 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=274 Thermus thermophilus])</td></tr>
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<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/3-isopropylmalate_dehydrogenase 3-isopropylmalate dehydrogenase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.85 1.1.1.85] </span></td></tr>
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<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=2ztw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2ztw OCA], [http://www.rcsb.org/pdb/explore.do?structureId=2ztw RCSB], [http://www.ebi.ac.uk/pdbsum/2ztw PDBsum]</span></td></tr>
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<table>
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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/zt/2ztw_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/chain_selection.php?pdb_ID=2ata 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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Isopropylmalate dehydrogenase (IPMDH) is the third enzyme specific to leucine biosynthesis in microorganisms and plants, and catalyzes the oxidative decarboxylation of (2R,3S)-3-isopropylmalate to alpha-ketoisocaproate using NAD(+) as an oxidizing agent. In this study, a thia-analogue of the substrate was designed and synthesized as an inhibitor for IPMDH. The analogue showed strong competitive inhibitory activity with K(i)=62nM toward IPMDH derived from Thermus thermophilus. Moreover, the crystal structure of T. thermophilus IPMDH in a ternary complex with NAD(+) and the inhibitor has been determined at 2.8A resolution. The inhibitor exists as a decarboxylated product with an enol/enolate form in the active site. The product interacts with Arg 94, Asn 102, Ser 259, Glu 270, and a water molecule hydrogen-bonding with Arg 132. All interactions between the product and the enzyme were observed in the position associated with keto-enol tautomerization. This result implies that the tautomerization step of the thia-analogue during the IPMDH reaction is involved in the inhibition.
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{{STRUCTURE_2ztw| PDB=2ztw | SCENE= }}
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Crystal structure of 3-isopropylmalate dehydrogenase in complex with NAD(+) and a designed inhibitor.,Nango E, Yamamoto T, Kumasaka T, Eguchi T Bioorg Med Chem. 2009 Nov 15;17(22):7789-94. Epub 2009 Sep 19. PMID:19833522<ref>PMID:19833522</ref>
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===Structure of 3-isopropylmalate dehydrogenase in complex with the inhibitor and NAD+===
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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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{{ABSTRACT_PUBMED_19833522}}
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==About this Structure==
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[[2ztw]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Thermus_thermophilus Thermus thermophilus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2ZTW OCA].
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==See Also==
==See Also==
*[[Isopropylmalate dehydrogenase|Isopropylmalate dehydrogenase]]
*[[Isopropylmalate dehydrogenase|Isopropylmalate dehydrogenase]]
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== References ==
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==Reference==
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<references/>
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<ref group="xtra">PMID:019833522</ref><references group="xtra"/>
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__TOC__
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</StructureSection>
[[Category: 3-isopropylmalate dehydrogenase]]
[[Category: 3-isopropylmalate dehydrogenase]]
[[Category: Thermus thermophilus]]
[[Category: Thermus thermophilus]]

Revision as of 09:30, 29 September 2014

Structure of 3-isopropylmalate dehydrogenase in complex with the inhibitor and NAD+

2ztw, resolution 2.79Å

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