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1ju4

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[[Image:1ju4.jpg|left|200px]]<br /><applet load="1ju4" size="350" color="white" frame="true" align="right" spinBox="true"
 
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caption="1ju4, resolution 1.63&Aring;" />
 
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'''BACTERIAL COCAINE ESTERASE COMPLEX WITH PRODUCT'''<br />
 
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==Overview==
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==BACTERIAL COCAINE ESTERASE COMPLEX WITH PRODUCT==
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Here we report the first structure of a cocaine-degrading enzyme. The bacterial esterase, cocE, hydrolyzes pharmacologically active (-)-cocaine to a non-psychoactive metabolite with a rate faster than any other reported cocaine esterase (kcat = 7.8 s-1 and KM = 640 nM). Because of the high catalytic proficiency of cocE, it is an attractive candidate for novel protein-based therapies for cocaine overdose. The crystal structure of cocE, solved by multiple anomalous dispersion (MAD) methods, reveals that cocE is a serine esterase composed of three domains: (i) a canonical alpha/beta hydrolase fold (ii) an alpha-helical domain that caps the active site and (iii) a jelly-roll-like beta-domain that interacts extensively with the other two domains. The active site was identified within the interface of all three domains by analysis of the crystal structures of transition state analog adduct and product complexes, which were refined at 1.58 A and 1.63 A resolution, respectively. These structural studies suggest that substrate recognition arises partly from interactions between the benzoyl moiety of cocaine and a highly evolved specificity pocket.
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<StructureSection load='1ju4' size='340' side='right'caption='[[1ju4]], [[Resolution|resolution]] 1.63&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[1ju4]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Rhodococcus_sp._MB1 Rhodococcus sp. MB1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1JU4 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1JU4 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]] 1.63&#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=BEZ:BENZOIC+ACID'>BEZ</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=1ju4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1ju4 OCA], [https://pdbe.org/1ju4 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1ju4 RCSB], [https://www.ebi.ac.uk/pdbsum/1ju4 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1ju4 ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/COCE_RHOSM COCE_RHOSM] Hydrolyzes cocaine to benzoate and ecgonine methyl ester, endowing the bacteria with the ability to utilize cocaine as a sole source of carbon and energy for growth, as this bacterium lives in the rhizosphere of coca plants. Also efficiently hydrolyzes cocaethylene, a more potent cocaine metabolite that has been observed in patients who concurrently abuse cocaine and alcohol. Is able to prevent cocaine-induced convulsions and lethality in rat.<ref>PMID:10698749</ref> <ref>PMID:16968810</ref> <ref>PMID:12369817</ref>
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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/ju/1ju4_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=1ju4 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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1JU4 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Rhodococcus_sp._mb1 Rhodococcus sp. mb1] with <scene name='pdbligand=BEZ:'>BEZ</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1JU4 OCA].
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*[[Cocaine esterase|Cocaine esterase]]
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== References ==
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==Reference==
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<references/>
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Crystal structure of a bacterial cocaine esterase., Larsen NA, Turner JM, Stevens J, Rosser SJ, Basran A, Lerner RA, Bruce NC, Wilson IA, Nat Struct Biol. 2002 Jan;9(1):17-21. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=11742345 11742345]
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__TOC__
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[[Category: Rhodococcus sp. mb1]]
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</StructureSection>
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[[Category: Single protein]]
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[[Category: Large Structures]]
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[[Category: Basran, A.]]
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[[Category: Rhodococcus sp. MB1]]
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[[Category: Bruce, N C.]]
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[[Category: Basran A]]
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[[Category: Larsen, N A.]]
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[[Category: Bruce NC]]
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[[Category: Lerner, R A.]]
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[[Category: Larsen NA]]
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[[Category: Rosser, S J.]]
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[[Category: Lerner RA]]
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[[Category: Stevens, J.]]
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[[Category: Rosser SJ]]
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[[Category: Turner, J M.]]
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[[Category: Stevens J]]
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[[Category: Wilson, I A.]]
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[[Category: Turner JM]]
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[[Category: BEZ]]
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[[Category: Wilson IA]]
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[[Category: alpha/beta hydrolase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 13:26:53 2008''
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Current revision

BACTERIAL COCAINE ESTERASE COMPLEX WITH PRODUCT

PDB ID 1ju4

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