› 4mf0

X-ray diffraction
2.67Å resolution

ITK kinase domain in complex with benzothiazole inhibitor compound 12a (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(PYRIDIN-3-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE (12a)

Released:
DOI: 10.2210/pdb4mf0/pdb
PDB entry 4mf0 coloured by chain, front view.
PDB entry 4mf0 coloured by chain, side view.
PDB entry 4mf0 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK).
MacKinnon CH, Lau K, Burch JD, Chen Y, Dines J, Ding X, Eigenbrot C, Heifetz A, Jaochico A, Johnson A, Kraemer J, Kruger S, Krülle TM, Liimatta M, Ly J, Maghames R, Montalbetti CA, Ortwine DF, Pérez-Fuertes Y, Shia S, Stein DB, Trani G, Vaidya DG, Wang X, Bromidge SM, Wu LC, Pei Z
Bioorg Med Chem Lett 23 6331-5 (2013)
PMID: 24138940

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:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-170704 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Tyrosine-protein kinase ITK/TSK Chains: A, B
Molecule details ›
Chains: A, B
Length: 266 amino acids
Theoretical weight: 30.21 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: Transferase(Phosphotransferase) domain 1

Ligands and Environments

1 bound ligand:
Ligand 29Z 2 x 29Z
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-G
Spacegroup: P21
Unit cell:
a: 40.145Å b: 155.488Å c: 47.257Å
α: 90° β: 93.74° γ: 90°
R-values:
R R work R free
0.215 0.212 0.268
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

A comprehensive review in current developments of benzothiazole-based molecules in medicinal chemistry.
Keri et al. (2015)
1 more