› 6jk6

X-ray diffraction
1.57Å resolution

Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 2-8-s2

Released:
DOI: 10.2210/pdb6jk6/pdb
PDB entry 6jk6 coloured by chain, front view.
PDB entry 6jk6 coloured by chain, side view.
PDB entry 6jk6 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A Series of Compounds Bearing a Dipyrido-Pyrimidine Scaffold Acting as Novel Human and Insect Pest Chitinase Inhibitors.
Jiang X, Kumar A, Motomura Y, Liu T, Zhou Y, Moro K, Zhang KYJ, Yang Q
J Med Chem 63 987-1001 (2020)
PMID: 31928006

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-171609 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Chitotriosidase-1 Chain: A
Molecule details ›
Chain: A
Length: 381 amino acids
Theoretical weight: 42.67 KDa
Source organism: Homo sapiens
Expression system: Komagataella phaffii GS115
UniProt:
  • Canonical: Q13231 (Residues: 22-396; Coverage: 84%)
Gene name: CHIT1
Sequence domains: Glycosyl hydrolases family 18

Ligands and Environments

1 bound ligand:
Ligand BV0 2 x BV0
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NFPSS BEAMLINE BL19U1
Spacegroup: P43
Unit cell:
a: 66.726Å b: 66.726Å c: 88.363Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.167 0.166 0.188
Expression system: Komagataella phaffii GS115

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Citations

1 review citation

Chitinases and Chitinase-Like Proteins as Therapeutic Targets in Inflammatory Diseases, with a Special Focus on Inflammatory Bowel Diseases.
Mazur et al. (2021)
4 other articles