5bst | pdb_00005bst

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

spinqualitylabelsall models 5bst, resolution 1.61Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 5bst is a 1 chain structure with sequence from Nicotiana tabacum. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: 4UU, MG Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function 4CL2_TOBAC 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 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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