› 7s18

X-ray diffraction
2.14Å resolution

Crystal structure of cruzain with gallinamide analog from 2-biaryl series

Released:
DOI: 10.2210/pdb7s18/pdb
PDB entry 7s18 coloured by chain, front view.
PDB entry 7s18 coloured by chain, side view.
PDB entry 7s18 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 Chain: A
Molecule details ›
Chain: A
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

1 bound ligand:
Ligand 83E 1 x 83E
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: I4122
Unit cell:
a: 99.5Å b: 99.5Å c: 85.37Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.201 0.197 0.289
Expression system: Escherichia coli

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Citations

3 review citations

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