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1jxz

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[[Image:1jxz.gif|left|200px]]
 
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==Structure of the H90Q mutant of 4-Chlorobenzoyl-Coenzyme A Dehalogenase complexed with 4-hydroxybenzoyl-Coenzyme A (product)==
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The line below this paragraph, containing "STRUCTURE_1jxz", creates the "Structure Box" on the page.
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<StructureSection load='1jxz' size='340' side='right'caption='[[1jxz]], [[Resolution|resolution]] 1.90&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'>[[1jxz]] is a 3 chain structure with sequence from [https://en.wikipedia.org/wiki/Pseudomonas_sp._CBS3 Pseudomonas sp. CBS3]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1JXZ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1JXZ 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]] 1.9&#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=BCA:4-HYDROXYBENZOYL+COENZYME+A'>BCA</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</scene></td></tr>
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{{STRUCTURE_1jxz| PDB=1jxz | 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=1jxz FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1jxz OCA], [https://pdbe.org/1jxz PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1jxz RCSB], [https://www.ebi.ac.uk/pdbsum/1jxz PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1jxz ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/CBADH_PSEUC CBADH_PSEUC] Dehalogenates 4-chlorobenzoyl-CoA, 4-iodobenzoyl-CoA and 4-bromobenzoyl-CoA, but not 4-fluorobenzoyl-CoA. Inactive towards crotonyl-CoA, alpha-methylcrotonyl-CoA and beta-methylcrotonyl-CoA.<ref>PMID:1610806</ref> <ref>PMID:7579994</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/jx/1jxz_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=1jxz ConSurf].
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<div style="clear:both"></div>
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'''Structure of the H90Q mutant of 4-Chlorobenzoyl-Coenzyme A Dehalogenase complexed with 4-hydroxybenzoyl-Coenzyme A (product)'''
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==See Also==
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*[[Dehalogenase 3D structures|Dehalogenase 3D structures]]
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== References ==
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==Overview==
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<references/>
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4-chlorobenzoyl-coenzyme A (4-CBA-CoA) dehalogenase catalyzes the hydrolytic dehalogenation of 4-CBA-CoA by attack of Asp145 on the C4 of the substrate benzoyl ring to form a Meisenheimer intermediate (EMc), followed by expulsion of chloride ion to form an arylated enzyme intermediate (EAr) and, finally, ester hydrolysis in EAr to form 4-hydroxybenzoyl-CoA (4-HBA-CoA). This study examines the contribution of the active site His90 to catalysis of this reaction pathway. The His90 residue was replaced with glutamine by site-directed mutagenesis. X-ray crystallographic analysis of H90Q dehalogenase complexed with 4-HBA-CoA revealed that the positions of the catalytic groups are unchanged from those observed in the structure of the 4-HBA-CoA-wild-type dehalogenase complex. The one exception is the Gln90 side chain, which is rotated away from the position of the His90 side chain. The vacated His90 site is occupied by two water molecules. Kinetic techniques were used to evaluate ligand binding and catalytic turnover rates in the wild-type and H90Q mutant dehalogenases. The rate constants for 4-CBA-CoA (both 7 microM(-1) x s(-1)) and 4-HBA-CoA (33 and 11 microM(-1) x s(-1)) binding to the two dehalogenases are similar in value. For wild-type dehalogenase, the rate constant for a single turnover is 2.3 s(-1) while that for multiple turnovers is 0.7 s(-1). For H90Q dehalogenase, these rate constants are 1.6 x 10(-2) and 2 x 10(-4) s(-1). The rate constants for EMc formation in wild-type and mutant dehalogenase are approximately 200 s(-1) while the rate constants for EAr formation are 40 and 0.3 s(-1), respectively. The rate constant for hydrolysis of EAr in wild-type dehalogenase is 20 s(-1) and in the H90Q mutant, 0.13 s(-1). The 133-fold reduction in the rate of EAr formation in the mutant may be the result of active site hydration, while the 154-fold reduction in the rate EAr hydrolysis may be the result of lost general base catalysis. Substitution of the His90 with Gln also introduces a rate-limiting step which follows catalysis, and may involve renewing the catalytic site through a slow conformational change.
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__TOC__
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</StructureSection>
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==About this Structure==
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[[Category: Large Structures]]
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1JXZ is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Pseudomonas_sp. Pseudomonas sp.]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1JXZ OCA].
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[[Category: Pseudomonas sp. CBS3]]
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[[Category: Benning MM]]
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==Reference==
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[[Category: Dunaway-Mariano D]]
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Histidine 90 function in 4-chlorobenzoyl-coenzyme a dehalogenase catalysis., Zhang W, Wei Y, Luo L, Taylor KL, Yang G, Dunaway-Mariano D, Benning MM, Holden HM, Biochemistry. 2001 Nov 13;40(45):13474-82. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/11695894 11695894]
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[[Category: Holden HM]]
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[[Category: 4-chlorobenzoate dehalogenase]]
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[[Category: Luo L]]
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[[Category: Pseudomonas sp.]]
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[[Category: Taylor KL]]
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[[Category: Single protein]]
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[[Category: Thoden JB]]
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[[Category: Benning, M M.]]
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[[Category: Wei Y]]
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[[Category: Dunaway-Mariano, D.]]
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[[Category: Yang G]]
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[[Category: Holden, H M.]]
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[[Category: Zhang W]]
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[[Category: Luo, L.]]
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[[Category: Taylor, K L.]]
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[[Category: Thoden, J B.]]
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[[Category: Wei, Y.]]
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[[Category: Yang, G.]]
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[[Category: Zhang, W.]]
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[[Category: Coenzyme-a]]
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[[Category: Dehalogenase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May 2 22:03:40 2008''
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Current revision

Structure of the H90Q mutant of 4-Chlorobenzoyl-Coenzyme A Dehalogenase complexed with 4-hydroxybenzoyl-Coenzyme A (product)

PDB ID 1jxz

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