› 4dxj

X-ray diffraction
2.35Å resolution

Crystal structure of Trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(n-propylamino)ethane-1,1-diyl]bisphosphonic acid and Mg2+

Released:
DOI: 10.2210/pdb4dxj/pdb
PDB entry 4dxj coloured by chain, front view.
PDB entry 4dxj coloured by chain, side view.
PDB entry 4dxj coloured by chain, top view.
Source organism: Trypanosoma cruzi
Primary publication:
Design, synthesis, calorimetry, and crystallographic analysis of 2-alkylaminoethyl-1,1-bisphosphonates as inhibitors of Trypanosoma cruzi farnesyl diphosphate synthase.
Aripirala S, Szajnman SH, Jakoncic J, Rodriguez JB, Docampo R, Gabelli SB, Amzel LM
J Med Chem 55 6445-54 (2012)
PMID: 22715997

Function and Biology Details

Reaction catalysed: 
Geranyl diphosphate + isopentenyl diphosphate = diphosphate + (2E,6E)-farnesyl diphosphate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-188278 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Putative farnesyl pyrophosphate synthase Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 362 amino acids
Theoretical weight: 41.23 KDa
Source organism: Trypanosoma cruzi
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q95WL3 (Residues: 1-362; Coverage: 100%)
Gene names: C3747_22g238, ECC02_007468
Sequence domains: Polyprenyl synthetase
Structure domains: Farnesyl Diphosphate Synthase

Ligands and Environments

7 bound ligands:
Ligand MG 9 x MG
Ligand 0M9 3 x 0M9
Ligand IPE 3 x IPE
Ligand PEG 5 x PEG
Ligand SO4 2 x SO4
Ligand PGE 1 x PGE
Ligand ACT 1 x ACT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X6A
Spacegroup: P6122
Unit cell:
a: 103.22Å b: 103.22Å c: 386.658Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.223 0.22 0.285
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

5 review citations

An Overview on the Therapeutics of Neglected Infectious Diseases-Leishmaniasis and Chagas Diseases.
J et al. (2021)
4 more

5 mentions without citation

Phosphonate and Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthases: A Structure-Guided Perspective.
Park et al. (2020)
4 more