› 3tfp

X-ray diffraction
2Å resolution

Crystal Structure of Dehydrosqualene Synthase (CrtM) from S. aureus Complexed with BPH-1162

Released:
DOI: 10.2210/pdb3tfp/pdb
PDB entry 3tfp coloured by chain, front view.
PDB entry 3tfp coloured by chain, side view.
PDB entry 3tfp coloured by chain, top view.
Source organism: Staphylococcus aureus
Primary publication:
Dual dehydrosqualene/squalene synthase inhibitors: leads for innate immune system-based therapeutics.
Lin FY, Zhang Y, Hensler M, Liu YL, Chow OA, Zhu W, Wang K, Pang R, Thienphrapa W, Nizet V, Oldfield E
ChemMedChem 7 561-4 (2012)
PMID: 22290830

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: 293 amino acids
Theoretical weight: 34.79 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

2 bound ligands:
Ligand MG 2 x MG
Ligand 03L 1 x 03L
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P3221
Unit cell:
a: 80.246Å b: 80.246Å c: 92.196Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.194 0.192 0.241
Expression system: Escherichia coli BL21

Quick links

Citations

7 review citations

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

1 mention without citation

Dual dehydrosqualene/squalene synthase inhibitors: leads for innate immune system-based therapeutics.
Lin et al. (2012)