› 5bsr

X-ray diffraction
1.5Å resolution

Crystal structure of 4-coumarate:CoA ligase complexed with adenosine monophosphate and Coenzyme A

Released:
DOI: 10.2210/pdb5bsr/pdb
PDB entry 5bsr coloured by chain, front view.
PDB entry 5bsr coloured by chain, side view.
PDB entry 5bsr coloured by chain, top view.
Source organism: Nicotiana tabacum
Primary publication:
Structural Basis for Specificity and Flexibility in a Plant 4-Coumarate:CoA Ligase.
Li Z, Nair SK
Structure 23 2032-42 (2015)
PMID: 26412334

Function and Biology Details

Reactions catalysed: 
ATP + 4-coumarate + CoA = AMP + diphosphate + 4-coumaroyl-CoA
Ferulic acid + CoA + ATP = feruloyl-CoA + products of ATP breakdown
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-127663 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
4-coumarate--CoA ligase 2 Chain: A
Molecule details ›
Chain: A
Length: 542 amino acids
Theoretical weight: 59.55 KDa
Source organism: Nicotiana tabacum
Expression system: Escherichia coli
UniProt:
  • Canonical: O24146 (Residues: 1-542; Coverage: 100%)
Gene name: 4CL2
Sequence domains:
Structure domains:

Ligands and Environments


Cofactor: Ligand COA 1 x COA
2 bound ligands:
Ligand AMP 1 x AMP
Ligand GOL 4 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P212121
Unit cell:
a: 69.898Å b: 82.092Å c: 97.13Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.189 0.188 0.212
Expression system: Escherichia coli

Quick links

Citations

8 review citations

Structural, functional and evolutionary diversity of 4-coumarate-CoA ligase in plants.
Lavhale et al. (2018)
7 more

3 mentions without citation

Mechanistic insight into 3-methylmercaptopropionate metabolism and kinetical regulation of demethylation pathway in marine dimethylsulfoniopropionate-catabolizing bacteria.
Shao et al. (2019)
2 more