› 3v5l

X-ray diffraction
1.86Å resolution

Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 542

Released:
DOI: 10.2210/pdb3v5l/pdb
PDB entry 3v5l coloured by chain, front view.
PDB entry 3v5l coloured by chain, side view.
PDB entry 3v5l coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
McLean LR, Zhang Y, Zaidi N, Bi X, Wang R, Dharanipragada R, Jurcak JG, Gillespy TA, Zhao Z, Musick KY, Choi YM, Barrague M, Peppard J, Smicker M, Duguid M, Parkar A, Fordham J, Kominos D
Bioorg Med Chem Lett 22 3296-300 (2012)
PMID: 22464456

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

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-170703 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Tyrosine-protein kinase ITK/TSK Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 266 amino acids
Theoretical weight: 30.25 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q08881 (Residues: 357-620; Coverage: 43%)
Gene names: EMT, ITK, LYK
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand 0G1 4 x 0G1
Ligand SO4 1 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-1
Spacegroup: P21
Unit cell:
a: 68.974Å b: 68.912Å c: 140.025Å
α: 90° β: 100.52° γ: 90°
R-values:
R R work R free
0.232 0.232 0.252
Expression system: Spodoptera frugiperda

Quick links

Citations

4 review citations

Inhibitors of BTK and ITK: state of the new drugs for cancer, autoimmunity and inflammatory diseases.
Vargas et al. (2013)
3 more

3 mentions without citation

Features of reactive cysteines discovered through computation: from kinase inhibition to enrichment around protein degrons.
Fowler et al. (2017)
2 more