› 4ea1

X-ray diffraction
2.46Å resolution

Co-crystal structure of dehydrosqualene synthase (Crtm) from S. aureus with SQ-109

Released:
DOI: 10.2210/pdb4ea1/pdb
PDB entry 4ea1 coloured by chain, front view.
PDB entry 4ea1 coloured by chain, side view.
PDB entry 4ea1 coloured by chain, top view.
Source organism: Staphylococcus aureus
Primary publication:
Head-to-head prenyl tranferases: anti-infective drug targets.
Lin FY, Liu YL, Li K, Cao R, Zhu W, Axelson J, Pang R, Oldfield E
J Med Chem 55 4367-72 (2012)
PMID: 22486710

Function and Biology Details

Reaction catalysed: 
(1a) 2 (2E,6E)-farnesyl diphosphate = diphosphate + presqualene diphosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-108994 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
4,4'-diapophytoene synthase Chain: A
Molecule details ›
Chain: A
Length: 287 amino acids
Theoretical weight: 34.36 KDa
Source organism: Staphylococcus aureus
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: A9JQL9 (Residues: 1-287; Coverage: 100%)
Gene name: crtM
Sequence domains: Squalene/phytoene synthase
Structure domains: Farnesyl Diphosphate Synthase

Ligands and Environments

1 bound ligand:
Ligand 3RX 1 x 3RX
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P3221
Unit cell:
a: 80.615Å b: 80.615Å c: 91.604Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.236 0.232 0.314
Expression system: Escherichia coli BL21

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Citations

6 review citations

Structural and Chemical Biology of Terpenoid Cyclases.
Christianson DW. (2017)
5 more

5 mentions without citation

Multitarget drug discovery for tuberculosis and other infectious diseases.
Li et al. (2014)
4 more