› 3nxf

X-ray diffraction
2.4Å resolution

Robust computational design, optimization, and structural characterization of retroaldol enzymes

Released:
DOI: 10.2210/pdb3nxf/pdb
PDB entry 3nxf coloured by chain, front view.
PDB entry 3nxf coloured by chain, side view.
PDB entry 3nxf coloured by chain, top view.
Source organism: synthetic construct
Primary publication:
Structural analyses of covalent enzyme-substrate analog complexes reveal strengths and limitations of de novo enzyme design.
Wang L, Althoff EA, Bolduc J, Jiang L, Moody J, Lassila JK, Giger L, Hilvert D, Stoddard B, Baker D
J Mol Biol 415 615-25 (2012)
PMID: 22075445

Function and Biology Details

Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-163828 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Retro-Aldolase Chain: A
Molecule details ›
Chain: A
Length: 258 amino acids
Theoretical weight: 29.84 KDa
Source organism: synthetic construct
Expression system: Escherichia coli BL21(DE3)
Structure domains: Aldolase class I

Ligands and Environments

1 bound ligand:
Ligand SO4 1 x SO4
1 modified residue:
Ligand LLO 1 x LLO

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P3121
Unit cell:
a: 61.916Å b: 61.916Å c: 121.241Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.227 0.225 0.268
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

13 review citations

Synthetic biology for the directed evolution of protein biocatalysts: navigating sequence space intelligently.
Currin et al. (2015)
12 more

1 mention without citation

Structural analyses of covalent enzyme-substrate analog complexes reveal strengths and limitations of de novo enzyme design.
Wang et al. (2012)