› 3i1c

X-ray diffraction
2.2Å resolution

Crystal Structure of a Novel Engineered Diels-Alderase: DA_20_00_A74I

Released:
DOI: 10.2210/pdb3i1c/pdb
PDB entry 3i1c coloured by chain, front view.
PDB entry 3i1c coloured by chain, side view.
PDB entry 3i1c coloured by chain, top view.
Source organism: Loligo vulgaris
Primary publication:
Computational design of an enzyme catalyst for a stereoselective bimolecular Diels-Alder reaction.
Siegel JB, Zanghellini A, Lovick HM, Kiss G, Lambert AR, St Clair JL, Gallaher JL, Hilvert D, Gelb MH, Stoddard BL, Houk KN, Michael FE, Baker D
Science 329 309-13 (2010)
PMID: 20647463

Function and Biology Details

Reaction catalysed: 
Diisopropyl fluorophosphate + H(2)O = diisopropyl phosphate + fluoride
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-181980 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Diisopropyl-fluorophosphatase Chain: A
Molecule details ›
Chain: A
Length: 324 amino acids
Theoretical weight: 36.1 KDa
Source organism: Loligo vulgaris
Expression system: Escherichia coli
UniProt:
  • Canonical: Q7SIG4 (Residues: 1-314; Coverage: 100%)
Sequence domains: SMP-30/Gluconolactonase/LRE-like region
Structure domains: TolB, C-terminal domain

Ligands and Environments

1 bound ligand:
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P212121
Unit cell:
a: 41.239Å b: 83.112Å c: 85.18Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.188 0.184 0.253
Expression system: Escherichia coli

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Citations

125 review citations

Engineering the third wave of biocatalysis.
Bornscheuer et al. (2012)
124 more

3 mentions without citation

Computational design of an enzyme catalyst for a stereoselective bimolecular Diels-Alder reaction.
Siegel et al. (2010)
2 more