› 4dwb

X-ray diffraction
2.1Å resolution

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

Released:
DOI: 10.2210/pdb4dwb/pdb
PDB entry 4dwb coloured by chain, front view.
PDB entry 4dwb coloured by chain, side view.
PDB entry 4dwb 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 Chain: A
Molecule details ›
Chain: A
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

6 bound ligands:
Ligand IPE 1 x IPE
Ligand SO4 2 x SO4
Ligand ACT 1 x ACT
Ligand NA 1 x NA
Ligand MG 3 x MG
Ligand 0M7 1 x 0M7
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X6A
Spacegroup: P6122
Unit cell:
a: 57.871Å b: 57.871Å c: 392.442Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.221 0.218 0.279
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

7 review citations

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

2 mentions without citation

The Potential of Secondary Metabolites from Plants as Drugs or Leads against Protozoan Neglected Diseases-Part III: In-Silico Molecular Docking Investigations.
Ogungbe et al. (2016)
1 more