› 1w9u

X-ray diffraction
1.85Å resolution

Specificity and affnity of natural product cyclopentapeptide inhibitor Argadin against Aspergillus fumigatus chitinase

Released:
DOI: 10.2210/pdb1w9u/pdb
PDB entry 1w9u coloured by chain, front view.
PDB entry 1w9u coloured by chain, side view.
PDB entry 1w9u coloured by chain, top view.
Source organisms:
Primary publication:
Specificity and affinity of natural product cyclopentapeptide inhibitors against A. fumigatus, human, and bacterial chitinases.
Rao FV, Houston DR, Boot RG, Aerts JM, Hodkinson M, Adams DJ, Shiomi K, Omura S, van Aalten DM
Chem Biol 12 65-76 (2005)
PMID: 15664516

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 domains:

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-162529 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Endochitinase B1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 433 amino acids
Theoretical weight: 47.66 KDa
Source organism: Aspergillus fumigatus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q873X9 (Residues: 1-433; Coverage: 100%)
Gene name: chiB1
Sequence domains: Glycosyl hydrolases family 18
Structure domains:
ARGADIN Chains: C, D
Molecule details ›
Chains: C, D
Length: 5 amino acids
Theoretical weight: 696 Da
Source organism: Clonostachys
Expression system: Not provided

Ligands and Environments

1 bound ligand:
Ligand SO4 7 x SO4
4 modified residues:
Ligand 0AR 2 x 0AR
Ligand DPR 2 x DPR
Ligand HSE 2 x HSE
Ligand UN1 2 x UN1

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE BM14
Spacegroup: P41
Unit cell:
a: 117.752Å b: 117.752Å c: 99.752Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.178 0.178 0.19
Expression systems:
  • Escherichia coli BL21(DE3)
  • Not provided

Quick links

Citations

13 review citations

Insect chitinase and chitinase-like proteins.
Arakane et al. (2010)
12 more

2 mentions without citation

Molecular Insights into Coumarin Analogues as Antimicrobial Agents: Recent Developments in Drug Discovery.
Cheke et al. (2022)
1 more