› 7juj

X-ray diffraction
2.2Å resolution

Cruzain bound to Gallinamide inhibitor

Released:
DOI: 10.2210/pdb7juj/pdb
PDB entry 7juj coloured by chain, front view.
PDB entry 7juj coloured by chain, side view.
PDB entry 7juj coloured by chain, top view.
Source organism: Trypanosoma cruzi
Primary publication:
Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi.
Barbosa Da Silva E, Sharma V, Hernandez-Alvarez L, Tang AH, Stoye A, O'Donoghue AJ, Gerwick WH, Payne RJ, McKerrow JH, Podust LM
J Med Chem 65 4255-4269 (2022)
PMID: 35188371

Function and Biology Details

Reaction catalysed: 
Broad endopeptidase specificity similar to that of cathepsin L.
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-150579 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cruzipain Chains: A, B, C, D, E, F
Molecule details ›
Chains: A, B, C, D, E, F
Length: 215 amino acids
Theoretical weight: 22.72 KDa
Source organism: Trypanosoma cruzi
Expression system: Escherichia coli
UniProt:
  • Canonical: P25779 (Residues: 123-337; Coverage: 48%)
Sequence domains: Papain family cysteine protease

Ligands and Environments

2 bound ligands:
Ligand GN9 6 x GN9
Ligand K 14 x K
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P43212
Unit cell:
a: 139.85Å b: 139.85Å c: 163.15Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.205 0.201 0.266
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Bioactive natural products in COVID-19 therapy.
Wang et al. (2022)
1 more

2 mentions without citation

Computational Approaches to Enzyme Inhibition by Marine Natural Products in the Search for New Drugs.
Gago F. (2023)
1 more