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1zmt

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(New page: 200px<br /><applet load="1zmt" size="350" color="white" frame="true" align="right" spinBox="true" caption="1zmt, resolution 1.70&Aring;" /> '''Structure of haloalc...)
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[[Image:1zmt.gif|left|200px]]<br /><applet load="1zmt" size="350" color="white" frame="true" align="right" spinBox="true"
 
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caption="1zmt, resolution 1.70&Aring;" />
 
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'''Structure of haloalcohol dehalogenase HheC of Agrobacterium radiobacter AD1 in complex with (R)-para-nitro styrene oxide, with a water molecule in the halide-binding site'''<br />
 
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==Overview==
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==Structure of haloalcohol dehalogenase HheC of Agrobacterium radiobacter AD1 in complex with (R)-para-nitro styrene oxide, with a water molecule in the halide-binding site==
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Halo alcohol dehalogenase HheC catalyzes the highly enantioselective, dehalogenation of vicinal halo alcohols to epoxides, as well as the, reverse reaction, the enantioselective and beta-regioselective, nucleophilic ring opening of epoxides by pseudo-halides such as azide and, cyanide. To investigate this latter reaction, we determined X-ray, structures of complexes of HheC with the favored and unfavored enantiomers, of para-nitrostyrene oxide. The aromatic parts of the two enantiomers bind, in a very similar way, but the epoxide ring of the unfavored, (S)-enantiomer binds in a nonproductive inverted manner, with the epoxide, oxygen and Cbeta atom positions interchanged with respect to those of the, favored (R)-enantiomer. The calculated difference in relative Gibbs, binding energy is in agreement with the observed loss of a single hydrogen, bond in the S bound state with respect to the R bound state. Our results, indicate that it is the nonproductive binding of the unfavored, (S)-enantiomer, rather than the difference in affinity for the two, enantiomers, that allows HheC to catalyze the azide-mediated ring opening, of para-nitrostyrene oxide with high enantioselectivity. This work, represents a rare opportunity to explain the enantioselectivity of an, enzymatic reaction by comparison of crystallographic data on the binding, of both the favored and unfavored enantiomers.
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<StructureSection load='1zmt' size='340' side='right'caption='[[1zmt]], [[Resolution|resolution]] 1.70&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[1zmt]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Agrobacterium_tumefaciens Agrobacterium tumefaciens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1ZMT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1ZMT FirstGlance]. <br>
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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]] 1.7&#8491;</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=RNO:(R)-PARA-NITROSTYRENE+OXIDE'>RNO</scene></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=1zmt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1zmt OCA], [https://pdbe.org/1zmt PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1zmt RCSB], [https://www.ebi.ac.uk/pdbsum/1zmt PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1zmt ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/Q93D82_RHIRD Q93D82_RHIRD]
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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/zm/1zmt_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/main_output.php?pdb_ID=1zmt ConSurf].
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<div style="clear:both"></div>
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==About this Structure==
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==See Also==
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1ZMT is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Agrobacterium_tumefaciens Agrobacterium tumefaciens] with <scene name='pdbligand=RNO:'>RNO</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1ZMT OCA].
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*[[Dehalogenase 3D structures|Dehalogenase 3D structures]]
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__TOC__
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==Reference==
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</StructureSection>
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Structural basis for the enantioselectivity of an epoxide ring opening reaction catalyzed by halo alcohol dehalogenase HheC., de Jong RM, Tiesinga JJ, Villa A, Tang L, Janssen DB, Dijkstra BW, J Am Chem Soc. 2005 Sep 28;127(38):13338-43. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=16173767 16173767]
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[[Category: Agrobacterium tumefaciens]]
[[Category: Agrobacterium tumefaciens]]
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[[Category: Single protein]]
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[[Category: Large Structures]]
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[[Category: Dijkstra, B.W.]]
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[[Category: Dijkstra BW]]
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[[Category: Janssen, D.B.]]
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[[Category: Janssen DB]]
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[[Category: Jong, R.M.de.]]
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[[Category: Tang L]]
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[[Category: Tang, L.]]
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[[Category: Tiesinga JJW]]
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[[Category: Tiesinga, J.J.W.]]
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[[Category: Villa A]]
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[[Category: Villa, A.]]
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[[Category: De Jong RM]]
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[[Category: RNO]]
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[[Category: enantioselectivity]]
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[[Category: epoxide catalysis]]
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[[Category: haloalcohol dehalogenase]]
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[[Category: halohydrin dehalogenase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Jan 29 17:38:16 2008''
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Current revision

Structure of haloalcohol dehalogenase HheC of Agrobacterium radiobacter AD1 in complex with (R)-para-nitro styrene oxide, with a water molecule in the halide-binding site

PDB ID 1zmt

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