› 4c28

X-ray diffraction
2.03Å resolution

Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide.

Released:
DOI: 10.2210/pdb4c28/pdb
PDB entry 4c28 coloured by chain, front view.
PDB entry 4c28 coloured by chain, side view.
PDB entry 4c28 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
OpenAccess logo 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:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-182234 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Sterol 14-alpha demethylase Chains: A, B
Molecule details ›
Chains: A, B
Length: 467 amino acids
Theoretical weight: 53.3 KDa
Source organism: Trypanosoma cruzi
Expression system: Escherichia coli K-12
UniProt:
  • Canonical: Q7Z1V1 (Residues: 29-481; Coverage: 94%)
Gene names: CYP51, Tc00.1047053506297.260, Tc00.1047053510101.50
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments

4 bound ligands:
Ligand HEM 2 x HEM
Ligand TW5 2 x TW5
Ligand EDO 1 x EDO
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P212121
Unit cell:
a: 72.951Å b: 79.005Å c: 176.839Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.188 0.186 0.238
Expression system: Escherichia coli K-12

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)