› 4uvr

X-ray diffraction
2.48Å resolution

Binding mode, selectivity and potency of N-indolyl-oxopyridinyl-4- amino-propanyl-based inhibitors targeting Trypanosoma cruzi CYP51

Released:
DOI: 10.2210/pdb4uvr/pdb
PDB entry 4uvr coloured by chain, front view.
PDB entry 4uvr coloured by chain, side view.
PDB entry 4uvr coloured by chain, top view.
Source organism: Trypanosoma cruzi
Primary publication:
Binding mode and potency of N-indolyloxopyridinyl-4-aminopropanyl-based inhibitors targeting Trypanosoma cruzi CYP51.
Vieira DF, Choi JY, Calvet CM, Siqueira-Neto JL, Johnston JB, Kellar D, Gut J, Cameron MD, McKerrow JH, Roush WR, Podust LM
J Med Chem 57 10162-75 (2014)
PMID: 25393646

Function and Biology Details

Reaction catalysed: 
(1a) a 14-alpha-methylsteroid + [reduced NADPH--hemoprotein reductase] + O(2) = a 14-alpha-hydroxysteroid + [oxidized NADPH--hemoprotein reductase] + H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-182235 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Sterol 14-alpha demethylase Chain: A
Molecule details ›
Chain: A
Length: 467 amino acids
Theoretical weight: 53.29 KDa
Source organism: Trypanosoma cruzi
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q7Z1V1 (Residues: 32-481; Coverage: 94%)
Gene names: CYP51, Tc00.1047053506297.260, Tc00.1047053510101.50
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments

3 bound ligands:
Ligand HEM 1 x HEM
Ligand J5Y 1 x J5Y
Ligand SO4 4 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P6322
Unit cell:
a: 128.115Å b: 128.115Å c: 117.781Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.195 0.192 0.252
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Experimental models in Chagas disease: a review of the methodologies applied for screening compounds against Trypanosoma cruzi.
Fonseca-Berzal et al. (2018)
1 more

1 mention without citation

Binding mode and potency of N-indolyloxopyridinyl-4-aminopropanyl-based inhibitors targeting Trypanosoma cruzi CYP51.
Vieira et al. (2014)