› 3rar

X-ray diffraction
2.19Å resolution

X-ray structure of a bound phosphonate transition state analog and enantioselectivity of Candida rugosa lipase toward chiral carboxylic acids

Released:
DOI: 10.2210/pdb3rar/pdb
PDB entry 3rar coloured by chain, front view.
PDB entry 3rar coloured by chain, side view.
PDB entry 3rar coloured by chain, top view.
Source organism: Diutina rugosa
Primary publication:
Insights into the molecular basis of chiral acid recognition by Candida rugosa lipase from an X-ray crystal structure of a bound phosphonate transition state analog
Colton IJ, Yin DT, Grochulski P, Kazlauskas RJ
Adv. Synth. Catal. 353 2529-2544 (2011)

Function and Biology Details

Reaction catalysed: 
Triacylglycerol + H(2)O = diacylglycerol + a carboxylate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-148911 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (2 distinct):
Lipase 1 Chain: A
Molecule details ›
Chain: A
Length: 534 amino acids
Theoretical weight: 57.13 KDa
Source organism: Diutina rugosa
Expression system: Diutina rugosa
UniProt:
  • Canonical: P20261 (Residues: 16-549; Coverage: 100%)
Gene name: LIP1
Sequence domains: Carboxylesterase family
Structure domains: alpha/beta hydrolase

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
3 bound ligands:
Ligand NAG 1 x NAG
Ligand CA 2 x CA
Ligand IAN 1 x IAN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU
Spacegroup: C2221
Unit cell:
a: 65Å b: 97.5Å c: 176.1Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.172 0.171 0.211
Expression system: Diutina rugosa

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