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2gvx

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[[Image:2gvx.jpg|left|200px]]
 
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==Structure of diisopropyl fluorophosphatase (DFPase), mutant D229N / N175D==
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The line below this paragraph, containing "STRUCTURE_2gvx", creates the "Structure Box" on the page.
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<StructureSection load='2gvx' size='340' side='right'caption='[[2gvx]], [[Resolution|resolution]] 2.00&Aring;' scene=''>
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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== Structural highlights ==
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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<table><tr><td colspan='2'>[[2gvx]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Loligo_vulgaris Loligo vulgaris]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2GVX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2GVX FirstGlance]. <br>
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or leave the SCENE parameter empty for the default display.
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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]] 2&#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=CA:CALCIUM+ION'>CA</scene></td></tr>
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{{STRUCTURE_2gvx| PDB=2gvx | SCENE= }}
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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=2gvx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2gvx OCA], [https://pdbe.org/2gvx PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2gvx RCSB], [https://www.ebi.ac.uk/pdbsum/2gvx PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2gvx ProSAT]</span></td></tr>
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</table>
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'''Structure of diisopropyl fluorophosphatase (DFPase), mutant D229N / N175D'''
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== Function ==
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[https://www.uniprot.org/uniprot/DFPA_LOLVU DFPA_LOLVU] Biological function and substrate unknown. However, it is capable of acting on phosphorus anhydride bonds (such as phosphorus-halide and phosphorus-cyanide) in organophosphorus compounds (including nerve gases).<ref>PMID:15966726</ref>
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== Evolutionary Conservation ==
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==Overview==
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[[Image:Consurf_key_small.gif|200px|right]]
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A wide range of organophosphorus nerve agents, including Soman, Sarin, and Tabun is efficiently hydrolyzed by the phosphotriesterase enzyme diisopropyl fluorophosphatase (DFPase) from Loligo vulgaris. To date, the lack of available inhibitors of DFPase has limited studies on its mechanism. The de novo design, synthesis, and characterization of substrate analogues acting as competitive inhibitors of DFPase are reported. The 1.73 A crystal structure of O,O-dicyclopentylphosphoroamidate (DcPPA) bound to DFPase shows a direct coordination of the phosphoryl oxygen by the catalytic calcium ion. The binding mode of this substrate analogue suggests a crucial role for electrostatics in the orientation of the ligand in the active site. This interpretation is further supported by the crystal structures of double mutants D229N/N120D and D229N/N175D, designed to reorient the electrostatic environment around the catalytic calcium. The structures show no differences in their calcium coordinating environment, although they are enzymatically inactive. Additional double mutants E21Q/N120D and E21Q/N175D are also inactive. On the basis of these crystal structures and kinetic and mutagenesis data as well as isotope labeling we propose a new mechanism for DFPase activity. Calcium coordinating residue D229, in concert with direct substrate activation by the metal ion, renders the phosphorus atom of the substrate susceptible for attack of water, through generation of a phosphoenzyme intermediate. Our proposed mechanism may be applicable to the structurally related enzyme paraoxonase (PON), a component of high-density lipoprotein (HDL).
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Check<jmol>
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<jmolCheckbox>
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==About this Structure==
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<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/gv/2gvx_consurf.spt"</scriptWhenChecked>
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2GVX is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Loligo_vulgaris Loligo vulgaris]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2GVX OCA].
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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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==Reference==
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</jmolCheckbox>
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Binding of a designed substrate analogue to diisopropyl fluorophosphatase: implications for the phosphotriesterase mechanism., Blum MM, Lohr F, Richardt A, Ruterjans H, Chen JC, J Am Chem Soc. 2006 Oct 4;128(39):12750-7. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/17002369 17002369]
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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=2gvx ConSurf].
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[[Category: Diisopropyl-fluorophosphatase]]
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<div style="clear:both"></div>
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== References ==
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Large Structures]]
[[Category: Loligo vulgaris]]
[[Category: Loligo vulgaris]]
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[[Category: Single protein]]
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[[Category: Blum M-M]]
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[[Category: Blum, M M.]]
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[[Category: Chen JC-H]]
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[[Category: Chen, J C.H.]]
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[[Category: Lohr F]]
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[[Category: Lohr, F.]]
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[[Category: Richardt A]]
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[[Category: Richardt, A.]]
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[[Category: Ruterjans H]]
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[[Category: Ruterjans, H.]]
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[[Category: Beta-propeller]]
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[[Category: Phosphotriesterase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 05:36:18 2008''
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Current revision

Structure of diisopropyl fluorophosphatase (DFPase), mutant D229N / N175D

PDB ID 2gvx

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