› 8fd9

X-ray diffraction
1.7Å resolution

Structure of BTK kinase domain with the second-generation inhibitor acalabrutinib

Released:
DOI: 10.2210/pdb8fd9/pdb
PDB entry 8fd9 coloured by chain, front view.
PDB entry 8fd9 coloured by chain, side view.
PDB entry 8fd9 coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Structure of BTK kinase domain with the second-generation inhibitors acalabrutinib and tirabrutinib.
Lin DY, Andreotti AH
OpenAccess logo PLoS One 18 e0290872 (2023)
PMID: 37651403

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-215419 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Tyrosine-protein kinase BTK Chain: A
Molecule details ›
Chain: A
Length: 271 amino acids
Theoretical weight: 31.82 KDa
Source organism: Mus musculus
Expression system: Escherichia coli
UniProt:
  • Canonical: P35991 (Residues: 396-659; Coverage: 40%)
Gene names: Bpk, Btk
Sequence domains: Protein tyrosine and serine/threonine kinase

Ligands and Environments

2 bound ligands:
Ligand XQQ 1 x XQQ
Ligand BR 4 x BR
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-E
Spacegroup: P212121
Unit cell:
a: 42.921Å b: 50.31Å c: 123.483Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.189 0.187 0.228
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Pyrazine-based small molecule kinase inhibitors: clinical applications and patent review (2019-2023).
Alsfouk A. (2024)

2 mentions without citation

Resisting the Resistance: Navigating BTK Mutations in Chronic Lymphocytic Leukemia (CLL).
Chirino et al. (2023)
1 more