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1t5h

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[[Image:1t5h.gif|left|200px]]<br /><applet load="1t5h" size="350" color="white" frame="true" align="right" spinBox="true"
 
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caption="1t5h, resolution 2.002&Aring;" />
 
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'''4-Chlorobenzoyl-CoA Ligase/Synthetase unliganded, selenomethionine'''<br />
 
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==Overview==
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==4-Chlorobenzoyl-CoA Ligase/Synthetase unliganded, selenomethionine==
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4-Chlorobenzoate:CoA ligase (CBAL) is a member of a family of adenylate-forming enzymes that catalyze two-step adenylation and thioester-forming reactions. In previous studies, we have provided structural evidence that members of this enzyme family (exemplified by acetyl-CoA synthetase) use a large domain rotation to catalyze the respective partial reactions [A. M. Gulick, V. J. Starai, A. R. Horswill, K. M. Homick, and J. C. Escalante-Semerena, (2003) Biochemistry 42, 2866-2873]. CBAL catalyzes the synthesis of 4-chlorobenzoyl-CoA, the first step in the 4-chlorobenzoate degredation pathway in PCB-degrading bacteria. We have solved the 2.0 A crystal structure of the CBAL enzyme from Alcaligenes sp. AL3007 using multiwavelength anomalous dispersion. The results demonstrate that in the absence of any ligands, or bound to the aryl substrate 4-chlorobenzoate, the enzyme adopts the conformation poised for catalysis of the adenylate-forming half-reaction. We hypothesize that coenzyme A binding is required for stabilization of the alternate conformation, which catalyzes the 4-CBA-CoA thioester-forming reaction. We have also determined the structure of the enzyme bound to the aryl substrate 4-chlorobenzoate. The aryl binding pocket is composed of Phe184, His207, Val208, Val209, Phe249, Ala280, Ile303, Gly305, Met310, and Asn311. The structure of the 4-chlorobenzoate binding site is discussed in the context of the binding sites of other family members to gain insight into substrate specificity and evolution of new function.
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<StructureSection load='1t5h' size='340' side='right'caption='[[1t5h]], [[Resolution|resolution]] 2.00&Aring;' scene=''>
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== Structural highlights ==
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==About this Structure==
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<table><tr><td colspan='2'>[[1t5h]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Alcaligenes_sp._AL3007 Alcaligenes sp. AL3007]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1T5H OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1T5H FirstGlance]. <br>
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1T5H is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Alcaligenes_sp._al3007 Alcaligenes sp. al3007] with <scene name='pdbligand=CA:'>CA</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [http://en.wikipedia.org/wiki/4-chlorobenzoate--CoA_ligase 4-chlorobenzoate--CoA ligase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=6.2.1.33 6.2.1.33] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1T5H OCA].
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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]] 2.002&#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>, <scene name='pdbligand=MSE:SELENOMETHIONINE'>MSE</scene></td></tr>
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==Reference==
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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=1t5h FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1t5h OCA], [https://pdbe.org/1t5h PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1t5h RCSB], [https://www.ebi.ac.uk/pdbsum/1t5h PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1t5h ProSAT]</span></td></tr>
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Crystal structure of 4-chlorobenzoate:CoA ligase/synthetase in the unliganded and aryl substrate-bound states., Gulick AM, Lu X, Dunaway-Mariano D, Biochemistry. 2004 Jul 13;43(27):8670-9. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=15236575 15236575]
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</table>
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[[Category: 4-chlorobenzoate--CoA ligase]]
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== Function ==
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[[Category: Alcaligenes sp. al3007]]
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[https://www.uniprot.org/uniprot/Q8GN86_9BURK Q8GN86_9BURK]
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[[Category: Single protein]]
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== Evolutionary Conservation ==
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[[Category: Dunaway-Mariano, D.]]
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[[Image:Consurf_key_small.gif|200px|right]]
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[[Category: Gulick, A M.]]
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Check<jmol>
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[[Category: Lu, X.]]
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<jmolCheckbox>
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[[Category: CA]]
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<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/t5/1t5h_consurf.spt"</scriptWhenChecked>
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[[Category: adenylate-forming coenzyme a ligase domain alternation conformational change]]
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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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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 15:10:06 2008''
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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=1t5h ConSurf].
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<div style="clear:both"></div>
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__TOC__
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</StructureSection>
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[[Category: Alcaligenes sp. AL3007]]
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[[Category: Large Structures]]
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[[Category: Dunaway-Mariano D]]
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[[Category: Gulick AM]]
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[[Category: Lu X]]

Current revision

4-Chlorobenzoyl-CoA Ligase/Synthetase unliganded, selenomethionine

PDB ID 1t5h

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