› 4hcv

X-ray diffraction
1.48Å resolution

Crystal structure of ITK in complex with compound 53

Released:
DOI: 10.2210/pdb4hcv/pdb
PDB entry 4hcv coloured by chain, front view.
PDB entry 4hcv coloured by chain, side view.
PDB entry 4hcv coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
Zapf CW, Gerstenberger BS, Xing L, Limburg DC, Anderson DR, Caspers N, Han S, Aulabaugh A, Kurumbail R, Shakya S, Li X, Spaulding V, Czerwinski RM, Seth N, Medley QG
J Med Chem 55 10047-63 (2012)
PMID: 23098091

Function and Biology Details

Reaction catalysed: 
ATP + a [protein]-L-tyrosine = ADP + a [protein]-L-tyrosine phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-170703 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Tyrosine-protein kinase ITK/TSK Chain: A
Molecule details ›
Chain: A
Length: 269 amino acids
Theoretical weight: 30.65 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q08881 (Residues: 354-620; Coverage: 43%)
Gene names: EMT, ITK, LYK
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 13J 1 x 13J
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P21
Unit cell:
a: 37.36Å b: 67.83Å c: 49.09Å
α: 90° β: 105.57° γ: 90°
R-values:
R R work R free
0.17 0.17 0.186
Expression system: Spodoptera frugiperda

Quick links

Citations

5 review citations

Developing irreversible inhibitors of the protein kinase cysteinome.
Liu et al. (2013)
4 more

3 mentions without citation

Clarifying off-target effects for torcetrapib using network pharmacology and reverse docking approach.
Fan et al. (2012)
2 more