› 3mj1

X-ray diffraction
1.72Å resolution

X-ray crystal structure of ITK complexed with inhibitor RO5191614

Released:
DOI: 10.2210/pdb3mj1/pdb
PDB entry 3mj1 coloured by chain, front view.
PDB entry 3mj1 coloured by chain, side view.
PDB entry 3mj1 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Crystal structures of IL-2-inducible T cell kinase complexed with inhibitors: insights into rational drug design and activity regulation.
Kutach AK, Villaseñor AG, Lam D, Belunis C, Janson C, Lok S, Hong LN, Liu CM, Deval J, Novak TJ, Barnett JW, Chu W, Shaw D, Kuglstatter A
Chem Biol Drug Des 76 154-63 (2010)
PMID: 20545945

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)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Tyrosine-protein kinase ITK/TSK Chain: A
Molecule details ›
Chain: A
Length: 266 amino acids
Theoretical weight: 30.12 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

1 bound ligand:
Ligand 614 1 x 614
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL7-1
Spacegroup: C2
Unit cell:
a: 121.5Å b: 39.253Å c: 50.584Å
α: 90° β: 93.1° γ: 90°
R-values:
R R work R free
0.238 0.236 0.264
Expression system: Spodoptera frugiperda

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Citations

2 review citations

Bruton's TK inhibitors: structural insights and evolution of clinical candidates.
Xing et al. (2014)
1 more