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[[Image:3vca.png|left|200px]]
==Quaternary Ammonium Oxidative Demethylation: X-ray Crystallographic, Resonance Raman and UV-visible Spectroscopic Analysis of a Rieske-type Demethylase==
<StructureSection load='3vca' size='340' side='right' caption='[[3vca]], [[Resolution|resolution]] 1.59&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[3vca]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Sinorhizobium_meliloti Sinorhizobium meliloti]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3VCA OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3VCA FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FE:FE+(III)+ION'>FE</scene>, <scene name='pdbligand=FES:FE2/S2+(INORGANIC)+CLUSTER'>FES</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=PRO:PROLINE'>PRO</scene></td></tr>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3vcp|3vcp]]</td></tr>
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">NP_435646, RA0400, SMa0751 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=382 Sinorhizobium meliloti])</td></tr>
<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=3vca FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3vca OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3vca RCSB], [http://www.ebi.ac.uk/pdbsum/3vca PDBsum]</span></td></tr>
</table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Herein, the structure resulting from in situ turnover in a chemically challenging quaternary ammonium oxidative demethylation reaction was captured via crystallographic analysis and analyzed via single-crystal spectroscopy. Crystal structures were determined for the Rieske-type monooxygenase, stachydrine demethylase, in the unliganded state (at 1.6 A resolution) and in the product complex (at 2.2 A resolution). The ligand complex was obtained from enzyme aerobically cocrystallized with the substrate stachydrine (N,N-dimethylproline). The ligand electron density in the complex was interpreted as proline, generated within the active site at 100 K by the absorption of X-ray photon energy and two consecutive demethylation cycles. The oxidation state of the Rieske iron-sulfur cluster was characterized by UV-visible spectroscopy throughout X-ray data collection in conjunction with resonance Raman spectra collected before and after diffraction data. Shifts in the absorption band wavelength and intensity as a function of absorbed X-ray dose demonstrated that the Rieske center was reduced by solvated electrons generated by X-ray photons; the kinetics of the reduction process differed dramatically for the liganded complex compared to unliganded demethylase, which may correspond to the observed turnover in the crystal.


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Quaternary Ammonium Oxidative Demethylation: X-ray Crystallographic, Resonance Raman, and UV-Visible Spectroscopic Analysis of a Rieske-Type Demethylase.,Daughtry KD, Xiao Y, Stoner-Ma D, Cho E, Orville AM, Liu P, Allen KN J Am Chem Soc. 2012 Jan 26. PMID:22224443<ref>PMID:22224443</ref>
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{{STRUCTURE_3vca|  PDB=3vca  |  SCENE=  }}


===Quaternary Ammonium Oxidative Demethylation: X-ray Crystallographic, Resonance Raman and UV-visible Spectroscopic Analysis of a Rieske-type Demethylase===
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
 
</div>
 
== References ==
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(as it appears on PubMed at http://www.pubmed.gov), where 22224443 is the PubMed ID number.
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{{ABSTRACT_PUBMED_22224443}}
 
==About this Structure==
[[3vca]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Sinorhizobium_meliloti Sinorhizobium meliloti]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3VCA OCA].
 
==Reference==
<ref group="xtra">PMID:022224443</ref><references group="xtra"/>
[[Category: Sinorhizobium meliloti]]
[[Category: Sinorhizobium meliloti]]
[[Category: Allen, K N.]]
[[Category: Allen, K N]]
[[Category: Cho, E.]]
[[Category: Cho, E]]
[[Category: Daughtry, K D.]]
[[Category: Daughtry, K D]]
[[Category: Liu, P.]]
[[Category: Liu, P]]
[[Category: Orville, A M.]]
[[Category: Orville, A M]]
[[Category: Stoner-Ma, D.]]
[[Category: Stoner-Ma, D]]
[[Category: Xiao, Y.]]
[[Category: Xiao, Y]]
[[Category: Mononuclear non-heme iron]]
[[Category: Mononuclear non-heme iron]]
[[Category: N-demethylase]]
[[Category: N-demethylase]]
[[Category: Oxidoreductase]]
[[Category: Oxidoreductase]]
[[Category: Rieske-type]]
[[Category: Rieske-type]]

Revision as of 09:48, 4 January 2015

Quaternary Ammonium Oxidative Demethylation: X-ray Crystallographic, Resonance Raman and UV-visible Spectroscopic Analysis of a Rieske-type Demethylase

3vca, resolution 1.59Å

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