› 3t9t

X-ray diffraction
1.65Å resolution

Crystal structure of BTK mutant (F435T,K596R) complexed with Imidazo[1,5-a]quinoxaline

Released:
DOI: 10.2210/pdb3t9t/pdb
PDB entry 3t9t coloured by chain, front view.
PDB entry 3t9t coloured by chain, side view.
PDB entry 3t9t coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Imidazo[1,5-a]quinoxalines as irreversible BTK inhibitors for the treatment of rheumatoid arthritis.
Kim KH, Maderna A, Schnute ME, Hegen M, Mohan S, Miyashiro J, Lin L, Li E, Keegan S, Lussier J, Wrocklage C, Nickerson-Nutter CL, Wittwer AJ, Soutter H, Caspers N, Han S, Kurumbail R, Dunussi-Joannopoulos K, Douhan J, Wissner A
Bioorg Med Chem Lett 21 6258-63 (2011)
PMID: 21958547

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: 267 amino acids
Theoretical weight: 30.46 KDa
Source organism: Homo sapiens
Expression system: Not provided
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

2 bound ligands:
Ligand IAQ 1 x IAQ
Ligand GOL 2 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I02
Spacegroup: P21
Unit cell:
a: 46.34Å b: 69.35Å c: 47.27Å
α: 90° β: 115.7° γ: 90°
R-values:
R R work R free
0.169 0.167 0.205
Expression system: Not provided

Quick links

Citations

5 review citations

Bruton's tyrosine kinase inhibitors for the treatment of rheumatoid arthritis.
Whang et al. (2014)
4 more

3 mentions without citation

Identification of gefitinib off-targets using a structure-based systems biology approach; their validation with reverse docking and retrospective data mining.
Verma et al. (2016)
2 more