1ju3

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[[Image:1ju3.gif|left|200px]]
 
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==BACTERIAL COCAINE ESTERASE COMPLEX WITH TRANSITION STATE ANALOG==
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The line below this paragraph, containing "STRUCTURE_1ju3", creates the "Structure Box" on the page.
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<StructureSection load='1ju3' size='340' side='right'caption='[[1ju3]], [[Resolution|resolution]] 1.58&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'>[[1ju3]] 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=1JU3 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1JU3 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]] 1.58&#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=PBC:PHENYL+BORONIC+ACID'>PBC</scene></td></tr>
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{{STRUCTURE_1ju3| PDB=1ju3 | 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=1ju3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1ju3 OCA], [https://pdbe.org/1ju3 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1ju3 RCSB], [https://www.ebi.ac.uk/pdbsum/1ju3 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1ju3 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/1ju3_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview03.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=1ju3 ConSurf].
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<div style="clear:both"></div>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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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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'''BACTERIAL COCAINE ESTERASE COMPLEX WITH TRANSITION STATE ANALOG'''
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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:11742345<ref>PMID:11742345</ref>
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==Overview==
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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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==About this Structure==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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1JU3 is a [[Single protein]] structure of sequence from [http://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=1JU3 OCA].
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</div>
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<div class="pdbe-citations 1ju3" style="background-color:#fffaf0;"></div>
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==Reference==
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==See Also==
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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://www.ncbi.nlm.nih.gov/pubmed/11742345 11742345]
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*[[Cocaine esterase|Cocaine esterase]]
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[[Category: Rhodococcus sp. mb1]]
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== References ==
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[[Category: Single protein]]
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<references/>
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[[Category: Basran, A.]]
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__TOC__
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[[Category: Bruce, N C.]]
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</StructureSection>
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[[Category: Larsen, N A.]]
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[[Category: Large Structures]]
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[[Category: Lerner, R A.]]
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[[Category: Rhodococcus sp. MB1]]
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[[Category: Rosser, S J.]]
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[[Category: Basran A]]
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[[Category: Stevens, J.]]
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[[Category: Bruce NC]]
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[[Category: Turner, J M.]]
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[[Category: Larsen NA]]
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[[Category: Wilson, I A.]]
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[[Category: Lerner RA]]
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[[Category: Alpha/beta hydrolase]]
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[[Category: Rosser SJ]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May 2 21:55:21 2008''
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[[Category: Stevens J]]
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[[Category: Turner JM]]
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[[Category: Wilson IA]]

Current revision

BACTERIAL COCAINE ESTERASE COMPLEX WITH TRANSITION STATE ANALOG

PDB ID 1ju3

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