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5bsm

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==Crystal structure of 4-coumarate:CoA ligase complexed with magnesium and Adenosine triphosphate==
==Crystal structure of 4-coumarate:CoA ligase complexed with magnesium and Adenosine triphosphate==
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<StructureSection load='5bsm' size='340' side='right' caption='[[5bsm]], [[Resolution|resolution]] 2.32&Aring;' scene=''>
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<StructureSection load='5bsm' size='340' side='right'caption='[[5bsm]], [[Resolution|resolution]] 2.32&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[5bsm]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5BSM OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5BSM FirstGlance]. <br>
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<table><tr><td colspan='2'>[[5bsm]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Nicotiana_tabacum Nicotiana tabacum]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5BSM OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5BSM FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=ATP:ADENOSINE-5-TRIPHOSPHATE'>ATP</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></td></tr>
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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]] 2.32&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5bsr|5bsr]], [[5bst|5bst]], [[5bsu|5bsu]], [[5bsv|5bsv]], [[5bsw|5bsw]]</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=ATP:ADENOSINE-5-TRIPHOSPHATE'>ATP</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/4-coumarate--CoA_ligase 4-coumarate--CoA ligase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=6.2.1.12 6.2.1.12] </span></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=5bsm FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5bsm OCA], [https://pdbe.org/5bsm PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5bsm RCSB], [https://www.ebi.ac.uk/pdbsum/5bsm PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5bsm ProSAT]</span></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5bsm FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5bsm OCA], [http://pdbe.org/5bsm PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5bsm RCSB], [http://www.ebi.ac.uk/pdbsum/5bsm PDBsum]</span></td></tr>
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</table>
</table>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[https://www.uniprot.org/uniprot/4CL2_TOBAC 4CL2_TOBAC]
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Plant 4-coumarate:CoA ligase (4CL) serves as a central catalyst in the phenylpropanoid pathway that provides precursors for numerous metabolites and regulates carbon flow. Here, we present several high-resolution crystal structures of Nicotiana tabacum 4CL isoform 2 (Nt4CL2) in complex with Mg(2+) and ATP, with AMP and coenzyme A (CoA), and with three different hydroxycinnamate-AMP intermediates: 4-coumaroyl-AMP, caffeoyl-AMP, and feruloyl-AMP. The Nt4CL2-Mg(2+)-ATP structure is captured in the adenylate-forming conformation, whereas the other structures are in the thioester-forming conformation. These structures represent a rare example of an ANL enzyme visualized in both conformations, and also reveal the binding determinants for both CoA and the hydroxycinnamate substrate. Kinetic studies of structure-based variants were used to identify residues crucial to catalysis, ATP binding, and hydroxycinnamate specificity. Lastly, we characterize a deletion mutant of Nt4CL2 that possesses the unusual sinapinate-utilizing activity. These studies establish a molecular framework for the engineering of this versatile biocatalyst.
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Structural Basis for Specificity and Flexibility in a Plant 4-Coumarate:CoA Ligase.,Li Z, Nair SK Structure. 2015 Nov 3;23(11):2032-42. doi: 10.1016/j.str.2015.08.012. Epub 2015, Sep 24. PMID:26412334<ref>PMID:26412334</ref>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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<div class="pdbe-citations 5bsm" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: 4-coumarate--CoA ligase]]
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[[Category: Large Structures]]
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[[Category: Li, Z]]
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[[Category: Nicotiana tabacum]]
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[[Category: Nair, S K]]
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[[Category: Li Z]]
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[[Category: 4-coumarate:coa ligase]]
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[[Category: Nair SK]]
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[[Category: Ligase]]
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Current revision

Crystal structure of 4-coumarate:CoA ligase complexed with magnesium and Adenosine triphosphate

PDB ID 5bsm

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