› 3ni2

X-ray diffraction
1.9Å resolution

Crystal structures and enzymatic mechanisms of a Populus tomentosa 4-coumarate:CoA ligase

Released:
DOI: 10.2210/pdb3ni2/pdb
PDB entry 3ni2 coloured by chain, front view.
PDB entry 3ni2 coloured by chain, side view.
PDB entry 3ni2 coloured by chain, top view.
Source organism: Populus tomentosa
Primary publication:
Crystal structures of a Populus tomentosa 4-coumarate:CoA ligase shed light on its enzymatic mechanisms.
Hu Y, Gai Y, Yin L, Wang X, Feng C, Feng L, Li D, Jiang XN, Wang DC
Plant Cell 22 3093-104 (2010)
PMID: 20841425

Function and Biology Details

Reaction catalysed: 
ATP + 4-coumarate + CoA = AMP + diphosphate + 4-coumaroyl-CoA
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-188181 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
4-coumarate--CoA ligase Chain: A
Molecule details ›
Chain: A
Length: 536 amino acids
Theoretical weight: 58.61 KDa
Source organism: Populus tomentosa
Expression system: Escherichia coli
UniProt:
  • Canonical: Q941M3 (Residues: 1-536; Coverage: 100%)
Sequence domains:
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand AYL 1 x AYL
Ligand EPE 3 x EPE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL17U
Spacegroup: I213
Unit cell:
a: 161.51Å b: 161.51Å c: 161.51Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.177 0.177 0.196
Expression system: Escherichia coli

Quick links

Citations

6 review citations

The evolution of phenylpropanoid metabolism in the green lineage.
Tohge et al. (2013)
5 more

5 mentions without citation

Key Enzymes Involved in the Synthesis of Hops Phytochemical Compounds: From Structure, Functions to Applications.
Hong et al. (2021)
4 more