› 2xvn

X-ray diffraction
2.35Å resolution

A. fumigatus chitinase A1 phenyl-methylguanylurea complex

Released:
DOI: 10.2210/pdb2xvn/pdb
PDB entry 2xvn coloured by chain, front view.
PDB entry 2xvn coloured by chain, side view.
PDB entry 2xvn coloured by chain, top view.
Source organism: Aspergillus fumigatus
Primary publication:
Natural product-guided discovery of a fungal chitinase inhibitor.
Rush CL, Schüttelkopf AW, Hurtado-Guerrero R, Blair DE, Ibrahim AF, Desvergnes S, Eggleston IM, van Aalten DM
Chem Biol 17 1275-81 (2010)
PMID: 21168763

Function and Biology Details

Reaction catalysed: 
Random endo-hydrolysis of N-acetyl-beta-D-glucosaminide (1->4)-beta-linkages in chitin and chitodextrins
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-183291 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Endochitinase A1 Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 309 amino acids
Theoretical weight: 33.94 KDa
Source organism: Aspergillus fumigatus
Expression system: Komagataella pastoris
UniProt:
  • Canonical: Q873Y0 (Residues: 29-337; Coverage: 39%)
Gene names: chi1, chiA1
Sequence domains: Glycosyl hydrolases family 18
Structure domains: Glycosidases

Ligands and Environments

2 bound ligands:
Ligand KLS 2 x KLS
Ligand CL 2 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF
Spacegroup: P32
Unit cell:
a: 99.985Å b: 99.985Å c: 111.301Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.259 0.259 0.299
Expression system: Komagataella pastoris

Quick links

Citations

3 review citations

Fungal chitinases: diversity, mechanistic properties and biotechnological potential.
Hartl et al. (2012)
2 more

2 mentions without citation

Natural product-guided discovery of a fungal chitinase inhibitor.
Rush et al. (2010)
1 more