› 4zjz

X-ray diffraction
1.7Å resolution

Crystal structure of a benzoate coenzyme A ligase with Benzoyl-AMP

Released:
DOI: 10.2210/pdb4zjz/pdb
PDB entry 4zjz coloured by chain, front view.
PDB entry 4zjz coloured by chain, side view.
PDB entry 4zjz 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

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-180001 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Benzoate-CoA ligase Chains: A, B
Molecule details ›
Chains: A, B
Length: 524 amino acids
Theoretical weight: 56.79 KDa
Source organism: Rhodopseudomonas palustris
Expression system: Escherichia coli
UniProt:
  • Canonical: Q6NC13 (Residues: 1-523; Coverage: 100%)
Gene names: RPA0661, TX73_003425, badA
Sequence domains:
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand OOB 2 x OOB
Ligand BEZ 2 x BEZ
Ligand GOL 10 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: 58.615Å b: 95.611Å c: 95.706Å
α: 90° β: 104.53° γ: 90°
R-values:
R R work R free
0.154 0.152 0.192
Expression system: Escherichia coli

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Citations

1 review citation

Nonribosomal Peptide Synthesis-Principles and Prospects.
Süssmuth et al. (2017)
5 other articles

2 mentions without citation

Aryl Coenzyme A Ligases, a Subfamily of the Adenylate-Forming Enzyme Superfamily.
Arnold et al. (2021)
1 more