› 5tds

X-ray diffraction
1.72Å resolution

Toluene bound in the resting active site of toluene 4-monooxygenase (T4moH)

Released:
DOI: 10.2210/pdb5tds/pdb
PDB entry 5tds coloured by chain, front view.
PDB entry 5tds coloured by chain, side view.
PDB entry 5tds coloured by chain, top view.
Source organism: Pseudomonas mendocina
Primary publication:
In-crystal reaction cycle of a toluene-bound diiron hydroxylase.
Acheson JF, Bailey LJ, Brunold TC, Fox BG
Nature 544 191-195 (2017)
PMID: 28346937

Function and Biology Details

Reaction catalysed: 
Toluene + NADH + O(2) = 4-methylphenol + NAD(+) + H(2)O
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
hetero hexamer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-169420 (preferred)
Entry contents:
3 distinct polypeptide molecules
Macromolecules (3 distinct):
Toluene-4-monooxygenase system, hydroxylase component subunit alpha Chains: A, D
Molecule details ›
Chains: A, D
Length: 493 amino acids
Theoretical weight: 57.45 KDa
Source organism: Pseudomonas mendocina
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: Q00456 (Residues: 1-493; Coverage: 99%)
Gene name: tmoA
Sequence domains: Methane/Phenol/Alkene Hydroxylase
Structure domains: Ribonucleotide Reductase, subunit A
Toluene-4-monooxygenase system, hydroxylase component subunit beta Chains: B, E
Molecule details ›
Chains: B, E
Length: 327 amino acids
Theoretical weight: 38.43 KDa
Source organism: Pseudomonas mendocina
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: Q00460 (Residues: 1-327; Coverage: 100%)
Gene name: tmoE
Sequence domains: Methane/Phenol/Alkene Hydroxylase
Structure domains: Ribonucleotide Reductase, subunit A
Toluene-4-monooxygenase system, hydroxylase component subunit gamma Chains: C, F
Molecule details ›
Chains: C, F
Length: 84 amino acids
Theoretical weight: 9.6 KDa
Source organism: Pseudomonas mendocina
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: Q00457 (Residues: 1-84; Coverage: 100%)
Gene name: tmoB
Sequence domains: Toluene-4-monooxygenase system protein B (TmoB)
Structure domains: TmoB-like

Ligands and Environments

4 bound ligands:
Ligand FE 4 x FE
Ligand MG 9 x MG
Ligand MBN 9 x MBN
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-G
Spacegroup: P21212
Unit cell:
a: 169.386Å b: 176.906Å c: 55.944Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.13 0.13 0.173
Expression system: Escherichia coli BL21

Quick links

Citations

2 review citations

Dioxygen Activation by Nonheme Diiron Enzymes: Diverse Dioxygen Adducts, High-Valent Intermediates, and Related Model Complexes.
Jasniewski et al. (2018)
1 more

1 mention without citation

Structural, Biochemical, and Evolutionary Characterizations of Glyoxylate/Hydroxypyruvate Reductases Show Their Division into Two Distinct Subfamilies.
Kutner et al. (2018)