› 4cxk

X-ray diffraction
1.86Å resolution

G9 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa

Released:
DOI: 10.2210/pdb4cxk/pdb
PDB entry 4cxk coloured by chain, front view.
PDB entry 4cxk coloured by chain, side view.
PDB entry 4cxk 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: 59.92 KDa
Source organism: Pseudomonas aeruginosa
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P51691 (Residues: 1-534; Coverage: 100%)
Gene names: PA0183, atsA
Sequence domains: Sulfatase
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand CA 2 x CA
Ligand SO4 2 x SO4
Ligand PEG 2 x PEG
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: 188.298Å b: 67.061Å c: 90.05Å
α: 90° β: 94.04° γ: 90°
R-values:
R R work R free
0.21 0.208 0.254
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

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

2 mentions without citation

A mechanistic view of enzyme evolution.
Yang et al. (2020)
1 more