› 3q2a

X-ray diffraction
1.99Å resolution

Toluene 4 monooxygenase HD complex with inhibitor p-aminobenzoate

Released:
DOI: 10.2210/pdb3q2a/pdb
PDB entry 3q2a coloured by chain, front view.
PDB entry 3q2a coloured by chain, side view.
PDB entry 3q2a coloured by chain, top view.
Source organism: Ectopseudomonas mendocina
Primary publication:
Crystallographic analysis of active site contributions to regiospecificity in the diiron enzyme toluene 4-monooxygenase.
Bailey LJ, Acheson JF, McCoy JG, Elsen NL, Phillips GN, Fox BG
Biochemistry 51 1101-13 (2012)
PMID: 22264099

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 octamer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-169419 (preferred)
Entry contents:
4 distinct polypeptide molecules
Macromolecules (4 distinct):
Toluene-4-monooxygenase system, hydroxylase component subunit alpha Chain: A
Molecule details ›
Chain: A
Length: 500 amino acids
Theoretical weight: 58.17 KDa
Source organism: Ectopseudomonas mendocina
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: Q00456 (Residues: 1-500; Coverage: 100%)
Gene name: tmoA
Sequence domains: Methane/Phenol/Alkene Hydroxylase
Structure domains: Ribonucleotide Reductase, subunit A
Toluene-4-monooxygenase system, hydroxylase component subunit beta Chain: B
Molecule details ›
Chain: B
Length: 307 amino acids
Theoretical weight: 36.18 KDa
Source organism: Ectopseudomonas mendocina
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: Q00460 (Residues: 1-307; Coverage: 94%)
Gene name: tmoE
Sequence domains: Methane/Phenol/Alkene Hydroxylase
Structure domains: Ribonucleotide Reductase, subunit A
Toluene-4-monooxygenase system, hydroxylase component subunit gamma Chain: C
Molecule details ›
Chain: C
Length: 84 amino acids
Theoretical weight: 9.6 KDa
Source organism: Ectopseudomonas 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
Toluene-4-monooxygenase system, effector component Chain: E
Molecule details ›
Chain: E
Length: 103 amino acids
Theoretical weight: 11.63 KDa
Source organism: Ectopseudomonas mendocina
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q00459 (Residues: 1-103; Coverage: 100%)
Gene name: tmoD
Sequence domains: MmoB/DmpM family
Structure domains: Monooxygenase component MmoB/DmpM

Ligands and Environments

4 bound ligands:
Ligand FE 2 x FE
Ligand PAB 4 x PAB
Ligand P6G 1 x P6G
Ligand ETE 1 x ETE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-G
Spacegroup: C2221
Unit cell:
a: 98.973Å b: 115.437Å c: 180.997Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.143 0.141 0.188
Expression systems:
  • Escherichia coli BL21
  • Escherichia coli BL21(DE3)

Quick links

Citations

11 citation in other articles

In-crystal reaction cycle of a toluene-bound diiron hydroxylase.
Acheson et al. (2017)
10 more