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[[Image:1kqd.gif|left|200px]]<br /><applet load="1kqd" size="350" color="white" frame="true" align="right" spinBox="true"
caption="1kqd, resolution 1.9&Aring;" />
'''Structure of Nitroreductase from E. cloacae Bound with 2e-Reduced Flavin Mononucleotide (FMN)'''<br />


==Overview==
==Structure of Nitroreductase from E. cloacae Bound with 2e-Reduced Flavin Mononucleotide (FMN)==
The crystal structure of the nitroreductase enzyme from Enterobacter cloacae has been determined for the oxidized form in separate complexes with benzoate and acetate inhibitors and for the two-electron reduced form. Nitroreductase is a member of a group of enzymes that reduce a broad range of nitroaromatic compounds and has potential uses in chemotherapy and bioremediation. The monomers of the nitroreductase dimer adopt an alpha+beta fold and together bind two flavin mononucleotide prosthetic groups at the dimer interface. In the oxidized enzyme, the flavin ring system adopts a strongly bent (16 degrees ) conformation, and the bend increases (25 degrees ) in the reduced form of the enzyme, roughly the conformation predicted for reduced flavin free in solution. Because free oxidized flavin is planar, the induced bend in the oxidized enzyme may favor reduction, and it may also account for the characteristic inability of the enzyme to stabilize the one electron-reduced semiquinone flavin, which is also planar. Both inhibitors bind over the pyrimidine and central rings of the flavin in partially overlapping sites. Comparison of the two inhibitor complexes shows that a portion of helix H6 can flex to accommodate the differently sized inhibitors suggesting a mechanism for accommodating varied substrates.
<StructureSection load='1kqd' size='340' side='right'caption='[[1kqd]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[1kqd]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Enterobacter_cloacae Enterobacter cloacae]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1KQD OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1KQD FirstGlance]. <br>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.9&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=FMN:FLAVIN+MONONUCLEOTIDE'>FMN</scene></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=1kqd FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1kqd OCA], [https://pdbe.org/1kqd PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1kqd RCSB], [https://www.ebi.ac.uk/pdbsum/1kqd PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1kqd ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/NFSB_ENTCL NFSB_ENTCL] Reduction of a variety of nitroaromatic compounds using NADH (and to lesser extent NADPH) as source of reducing equivalents; two electrons are transferred.
== Evolutionary Conservation ==
[[Image:Consurf_key_small.gif|200px|right]]
Check<jmol>
  <jmolCheckbox>
    <scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/kq/1kqd_consurf.spt"</scriptWhenChecked>
    <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
    <text>to colour the structure by Evolutionary Conservation</text>
  </jmolCheckbox>
</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=1kqd ConSurf].
<div style="clear:both"></div>


==About this Structure==
==See Also==
1KQD is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Enterobacter_cloacae Enterobacter cloacae] with <scene name='pdbligand=FMN:'>FMN</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1KQD OCA].
*[[Nitroreductase 3D structures|Nitroreductase 3D structures]]
 
__TOC__
==Reference==
</StructureSection>
Structures of nitroreductase in three states: effects of inhibitor binding and reduction., Haynes CA, Koder RL, Miller AF, Rodgers DW, J Biol Chem. 2002 Mar 29;277(13):11513-20. Epub 2002 Jan 22. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=11805110 11805110]
[[Category: Enterobacter cloacae]]
[[Category: Enterobacter cloacae]]
[[Category: Single protein]]
[[Category: Large Structures]]
[[Category: Haynes, C A.]]
[[Category: Haynes CA]]
[[Category: Koder, R L.]]
[[Category: Koder RL]]
[[Category: Miller, A F.]]
[[Category: Miller AF]]
[[Category: Rodgers, D W.]]
[[Category: Rodgers DW]]
[[Category: FMN]]
[[Category: flavin]]
[[Category: nitroreductase]]
[[Category: reduced hydroquinone]]
 
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 13:36:48 2008''

Latest revision as of 10:26, 14 February 2024

Structure of Nitroreductase from E. cloacae Bound with 2e-Reduced Flavin Mononucleotide (FMN)Structure of Nitroreductase from E. cloacae Bound with 2e-Reduced Flavin Mononucleotide (FMN)

Structural highlights

1kqd is a 4 chain structure with sequence from Enterobacter cloacae. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Method:X-ray diffraction, Resolution 1.9Å
Ligands:
Resources:FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

NFSB_ENTCL Reduction of a variety of nitroaromatic compounds using NADH (and to lesser extent NADPH) as source of reducing equivalents; two electrons are transferred.

Evolutionary Conservation

Check, as determined by ConSurfDB. You may read the explanation of the method and the full data available from ConSurf.

See Also

1kqd, resolution 1.90Å

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