› 1waw

X-ray diffraction
1.75Å resolution

Specificity and affinity of natural product cyclopentapeptide inhibitor Argadin against human chitinase

Released:
DOI: 10.2210/pdb1waw/pdb
PDB entry 1waw coloured by chain, front view.
PDB entry 1waw coloured by chain, side view.
PDB entry 1waw 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:
Sequence domains:
Structure domains:

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-162530 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Chitotriosidase-1 Chain: A
Molecule details ›
Chain: A
Length: 445 amino acids
Theoretical weight: 49.42 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: Q13231 (Residues: 22-466; Coverage: 100%)
Gene name: CHIT1
Sequence domains:
Structure domains:
ARGADIN Chain: B
Molecule details ›
Chain: B
Length: 5 amino acids
Theoretical weight: 696 Da
Source organism: Clonostachys
Expression system: Not provided

Ligands and Environments

3 bound ligands:
Ligand GOL 3 x GOL
Ligand IPA 1 x IPA
Ligand SO4 1 x SO4
4 modified residues:
Ligand 0AR 1 x 0AR
Ligand DPR 1 x DPR
Ligand HSE 1 x HSE
Ligand UN1 1 x UN1

Experiments and Validation Details

Entry percentile scores
X-ray source: EMBL/DESY, HAMBURG BEAMLINE X11
Spacegroup: P21
Unit cell:
a: 45.293Å b: 47.539Å c: 84.63Å
α: 90° β: 102.2° γ: 90°
R-values:
R R work R free
0.174 0.174 0.208
Expression system: Not provided

Quick links

Citations

13 review citations

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

5 mentions without citation

How proteins bind macrocycles.
Villar et al. (2014)
4 more