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== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[5bst]] is a 1 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=5BST OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5BST FirstGlance]. <br>
<table><tr><td colspan='2'>[[5bst]] is a 1 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=5BST OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5BST FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=4UU:5-O-[(R)-HYDROXY{[(2E)-3-(4-OXOCYCLOHEXA-1,5-DIEN-1-YL)PROP-2-ENOYL]OXY}PHOSPHORYL]ADENOSINE'>4UU</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></td></tr>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.61&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=4UU:5-O-[(R)-HYDROXY{[(2E)-3-(4-OXOCYCLOHEXA-1,5-DIEN-1-YL)PROP-2-ENOYL]OXY}PHOSPHORYL]ADENOSINE'>4UU</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=5bst FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5bst OCA], [https://pdbe.org/5bst PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5bst RCSB], [https://www.ebi.ac.uk/pdbsum/5bst PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5bst ProSAT]</span></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=5bst FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5bst OCA], [https://pdbe.org/5bst PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5bst RCSB], [https://www.ebi.ac.uk/pdbsum/5bst PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5bst ProSAT]</span></td></tr>
</table>
</table>
== Function ==
== Function ==
[https://www.uniprot.org/uniprot/4CL2_TOBAC 4CL2_TOBAC]  
[https://www.uniprot.org/uniprot/4CL2_TOBAC 4CL2_TOBAC]  
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
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.
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>
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 5bst" style="background-color:#fffaf0;"></div>
== References ==
<references/>
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</StructureSection>
</StructureSection>

Latest revision as of 12:17, 6 March 2024

Crystal structure of 4-coumarate:CoA ligase complexed with coumaroyl adenylate

5bst, resolution 1.61Å

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