› 4cxu

X-ray diffraction
2.03Å resolution

G4 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa, in complex with 3-Br-Phenolphenylphosphonate

Released:
DOI: 10.2210/pdb4cxu/pdb
PDB entry 4cxu coloured by chain, front view.
PDB entry 4cxu coloured by chain, side view.
PDB entry 4cxu coloured by chain, top view.
Source organism: Pseudomonas aeruginosa
Primary publication:
Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset.
Miton CM, Jonas S, Fischer G, Duarte F, Mohamed MF, van Loo B, Kintses B, Kamerlin SCL, Tokuriki N, Hyvönen M, Hollfelder F
Proc Natl Acad Sci U S A 115 E7293-E7302 (2018)
PMID: 30012610

Function and Biology Details

Reaction catalysed: 
An aryl sulfate + H(2)O = a phenol + sulfate
Biochemical function:
Biological process:
  • not assigned
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156405 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Arylsulfatase Chains: A, B
Molecule details ›
Chains: A, B
Length: 536 amino acids
Theoretical weight: 59.98 KDa
Source organism: Pseudomonas aeruginosa
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P51691 (Residues: 1-536; Coverage: 100%)
Gene names: PA0183, atsA
Sequence domains: Sulfatase
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand CA 2 x CA
Ligand 62Y 2 x 62Y
1 modified residue:
Ligand DDZ 2 x DDZ

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: C2
Unit cell:
a: 188.374Å b: 68.075Å c: 89.55Å
α: 90° β: 93.73° γ: 90°
R-values:
R R work R free
0.208 0.207 0.241
Expression system: Escherichia coli BL21(DE3)

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Citations

4 review citations

Evolution of new enzymes by gene duplication and divergence.
Copley SD. (2020)
3 more

1 mention without citation

Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset.
Miton et al. (2018)