› 6fba

X-ray diffraction
2Å resolution

Crystal Structure of truncated aspartate transcarbamoylase from Plasmodium falciparum with bound inhibitor 2,3-naphthalenediol

Released:
DOI: 10.2210/pdb6fba/pdb
PDB entry 6fba coloured by chain, front view.
PDB entry 6fba coloured by chain, side view.
PDB entry 6fba coloured by chain, top view.
Source organism: Plasmodium falciparum
Primary publication:
Identification of a non-competitive inhibitor of Plasmodium falciparum aspartate transcarbamoylase.
Lunev S, Bosch SS, Batista FA, Wang C, Li J, Linzke M, Kruithof P, Chamoun G, Dömling ASS, Wrenger C, Groves MR
Biochem Biophys Res Commun 497 835-842 (2018)
PMID: 29476738

Function and Biology Details

Reaction catalysed: 
Carbamoyl phosphate + L-aspartate = phosphate + N-carbamoyl-L-aspartate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
hetero trimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-127544 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
aspartate carbamoyltransferase Chains: A, B
Molecule details ›
Chains: A, B
Length: 349 amino acids
Theoretical weight: 40.35 KDa
Source organism: Plasmodium falciparum
Expression system: Escherichia coli
UniProt:
  • Canonical: O15804 (Residues: 37-375; Coverage: 90%)
Gene name: ATCase
Sequence domains:
Structure domains: Aspartate/ornithine carbamoyltransferase
aspartate carbamoyltransferase Chain: C
Molecule details ›
Chain: C
Length: 349 amino acids
Theoretical weight: 40.37 KDa
Source organism: Plasmodium falciparum
Expression system: Escherichia coli
UniProt:
  • Canonical: O15804 (Residues: 37-375; Coverage: 90%)
Gene name: ATCase
Sequence domains:
Structure domains: Aspartate/ornithine carbamoyltransferase

Ligands and Environments

7 bound ligands:
Ligand SO4 2 x SO4
Ligand D48 3 x D48
Ligand DMS 3 x DMS
Ligand MLI 3 x MLI
Ligand GOL 2 x GOL
Ligand NA 1 x NA
Ligand PEG 2 x PEG
1 modified residue:
Ligand CSO 1 x CSO

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID29
Spacegroup: P32
Unit cell:
a: 86.757Å b: 86.757Å c: 138.151Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.186 0.184 0.225
Expression system: Escherichia coli

Quick links

Citations

2 mentions without citation

Novel Highlight in Malarial Drug Discovery: Aspartate Transcarbamoylase.
Wang et al. (2022)
1 more