› 6hnr

X-ray diffraction
1.58Å resolution

Trypanosoma brucei PTR1 in complex with the triazine inhibitor 1 (F217)

Released:
DOI: 10.2210/pdb6hnr/pdb
PDB entry 6hnr coloured by chain, front view.
PDB entry 6hnr coloured by chain, side view.
PDB entry 6hnr coloured by chain, top view.
Source organism: Trypanosoma brucei brucei
Primary publication:
Structural Insights into the Development of Cycloguanil Derivatives as Trypanosoma brucei Pteridine-Reductase-1 Inhibitors.
Landi G, Linciano P, Borsari C, Bertolacini CP, Moraes CB, Cordeiro-da-Silva A, Gul S, Witt G, Kuzikov M, Costi MP, Pozzi C, Mangani S
ACS Infect Dis 5 1105-1114 (2019)
PMID: 31012301

Function and Biology Details

Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
hetero tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-131226 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Pteridine reductase Chains: A, D
Molecule details ›
Chains: A, D
Length: 288 amino acids
Theoretical weight: 30.67 KDa
Source organism: Trypanosoma brucei brucei
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O76290 (Residues: 1-268; Coverage: 100%)
Gene name: PTR1
Sequence domains: Enoyl-(Acyl carrier protein) reductase
Structure domains: NAD(P)-binding Rossmann-like Domain
Pteridine reductase Chains: B, C
Molecule details ›
Chains: B, C
Length: 288 amino acids
Theoretical weight: 30.69 KDa
Source organism: Trypanosoma brucei brucei
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O76290 (Residues: 1-268; Coverage: 100%)
Gene name: PTR1
Sequence domains: Enoyl-(Acyl carrier protein) reductase
Structure domains: NAD(P)-binding Rossmann-like Domain

Ligands and Environments

4 bound ligands:
Ligand NAP 4 x NAP
Ligand GFE 4 x GFE
Ligand ACT 2 x ACT
Ligand GOL 1 x GOL
1 modified residue:
Ligand CSX 2 x CSX

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I02
Spacegroup: P21
Unit cell:
a: 74.787Å b: 90.449Å c: 82.727Å
α: 90° β: 115.52° γ: 90°
R-values:
R R work R free
0.174 0.172 0.209
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Dihydrofolate reductase, thymidylate synthase, and serine hydroxy methyltransferase: successful targets against some infectious diseases.
Shamshad et al. (2022)
2 more

1 mention without citation

Evidence of Pyrimethamine and Cycloguanil Analogues as Dual Inhibitors of Trypanosoma brucei Pteridine Reductase and Dihydrofolate Reductase.
Tassone et al. (2021)