› 3hlc

X-ray diffraction
2Å resolution

Simvastatin Synthase (LovD) from Aspergillus terreus, S5 mutant, unliganded

Released:
DOI: 10.2210/pdb3hlc/pdb
PDB entry 3hlc coloured by chain, front view.
PDB entry 3hlc coloured by chain, side view.
PDB entry 3hlc coloured by chain, top view.
Source organism: Aspergillus terreus
Primary publication:
Directed evolution and structural characterization of a simvastatin synthase.
Gao X, Xie X, Pashkov I, Sawaya MR, Laidman J, Zhang W, Cacho R, Yeates TO, Tang Y
Chem Biol 16 1064-74 (2009)
PMID: 19875080

Function and Biology Details

Reaction catalysed: 
Monacolin J acid + (S)-2-methylbutanoyl-[2-methylbutanoate polyketide synthase] = lovastatin acid + [2-methylbutanoate polyketide synthase]
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-195406 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Monacolin J acid methylbutanoyltransferase Chain: A
Molecule details ›
Chain: A
Length: 432 amino acids
Theoretical weight: 48.16 KDa
Source organism: Aspergillus terreus
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9Y7D1 (Residues: 1-413; Coverage: 100%)
Gene name: lovD
Sequence domains: Beta-lactamase
Structure domains: DD-peptidase/beta-lactamase superfamily

Ligands and Environments

2 bound ligands:
Ligand GOL 1 x GOL
Ligand PG4 1 x PG4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-C
Spacegroup: P212121
Unit cell:
a: 58.154Å b: 75.031Å c: 131.621Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.181 0.18 0.205
Expression system: Escherichia coli

Quick links

Citations

12 review citations

Protein Ensembles: How Does Nature Harness Thermodynamic Fluctuations for Life? The Diverse Functional Roles of Conformational Ensembles in the Cell.
Wei et al. (2016)
11 more

4 mentions without citation

The role of distant mutations and allosteric regulation on LovD active site dynamics.
Jiménez-Osés et al. (2014)
3 more