› 3ary

X-ray diffraction
1.35Å resolution

Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with 2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran

Released:
DOI: 10.2210/pdb3ary/pdb
PDB entry 3ary coloured by chain, front view.
PDB entry 3ary coloured by chain, side view.
PDB entry 3ary coloured by chain, top view.
Source organism: Vibrio harveyi
Primary publication:
Potent family-18 chitinase inhibitors: x-ray structures, affinities, and binding mechanisms.
Pantoom S, Vetter IR, Prinz H, Suginta W
J Biol Chem 286 24312-23 (2011)
PMID: 21531720

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-189592 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
GH18 domain-containing protein Chain: A
Molecule details ›
Chain: A
Length: 584 amino acids
Theoretical weight: 63.84 KDa
Source organism: Vibrio harveyi
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9AMP1 (Residues: 22-597; Coverage: 70%)
Gene name: chiA
Sequence domains:
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand I5I 2 x I5I
Ligand GOL 3 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P21
Unit cell:
a: 65.08Å b: 51.03Å c: 93.27Å
α: 90° β: 99.55° γ: 90°
R-values:
R R work R free
0.165 0.164 0.194
Expression system: Escherichia coli

Quick links

Citations

9 citation in other articles

Deep Generative Models for 3D Linker Design.
Imrie et al. (2020)
8 more

5 mentions without citation

Potent family-18 chitinase inhibitors: x-ray structures, affinities, and binding mechanisms.
Pantoom et al. (2011)
4 more