› 4rlf

X-ray diffraction
1.73Å resolution

Crystal structure of a benzoate coenzyme A ligase with p-Toluic acid and o-Toluic acid

Released:
DOI: 10.2210/pdb4rlf/pdb
PDB entry 4rlf coloured by chain, front view.
PDB entry 4rlf coloured by chain, side view.
PDB entry 4rlf coloured by chain, top view.
Source organism: Rhodopseudomonas palustris
Primary publication:
Kinetically and Crystallographically Guided Mutations of a Benzoate CoA Ligase (BadA) Elucidate Mechanism and Expand Substrate Permissivity.
Thornburg CK, Wortas-Strom S, Nosrati M, Geiger JH, Walker KD
Biochemistry 54 6230-42 (2015)
PMID: 26378464

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-188129 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Benzoate-coenzyme A ligase Chains: A, B
Molecule details ›
Chains: A, B
Length: 519 amino acids
Theoretical weight: 56.33 KDa
Source organism: Rhodopseudomonas palustris
Expression system: Escherichia coli
UniProt:
  • Canonical: Q93TK0 (Residues: 5-522; Coverage: 99%)
Gene name: badA
Sequence domains:
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand 3SK 2 x 3SK
Ligand 4MA 2 x 4MA
Ligand GOL 8 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-G
Spacegroup: P21
Unit cell:
a: 58.716Å b: 95.366Å c: 95.785Å
α: 90° β: 104.69° γ: 90°
R-values:
R R work R free
0.161 0.159 0.195
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Nonribosomal Peptide Synthesis-Principles and Prospects.
Süssmuth et al. (2017)
1 more